Home Chemical Formula Benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Chemical Formula of Benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate (C26H21ClN6O3)

Identification of Benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate Chemical Compound

2D chemical structure image of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Chemical Formula C26H21ClN6O3
Molecular Weight 500.93634 g/mol
IUPAC Name benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILES String Clc1ccc(cc1)C2NC(=O)NC(=C2C(=O)OCc3ccccc3)Cn4cc(nn4)c5cccnc5
InChI InChI=1S/C26H21ClN6O3/c27-20-10-8-18(9-11-20)24-23(25(34)36-16-17-5-2-1-3-6-17)22(29-26(35)30-24)15-33-14-21(31-32-33)19-7-4-12-28-13-19/h1-14,24H,15-16H2,(H2,29,30,35)
InChIKey UXQWJFDXHJFLHX-UHFFFAOYSA-N

Chemical Formula Description

The benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate molecule contains a total of 57 atom(s). There are 21 Hydrogen atom(s), 26 Carbon atom(s), 6 Nitrogen atom(s), 3 Oxygen atom(s) and 1 Chlorine atom(s). A chemical formula of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate can therefore be written as:

C26H21ClN6O3

The chemical formula of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

Ball-and-stick model of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ball-and-stick model of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Additional Information for Identifying Benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate Molecule


  • InChI (IUPAC International Chemical Identifier) information of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate is:

    InChI=1S/C26H21ClN6O3/c27-20-10-8-18(9-11-20)24-23(25(34)36-16-17-5-2-1-3-6-17)22(29-26(35)30-24)15-33-14-21(31-32-33)19-7-4-12-28-13-19/h1-14,24H,15-16H2,(H2,29,30,35)

    It can provide a standard way to encode the molecular information of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate is:

    InChIKey=UXQWJFDXHJFLHX-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate, but it needs to be linked to the full InChI to get back to the original structure of the benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate

    The benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate including the registry numbers is given below, if available:



    None available.


Benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
C26H21ClN6O3
How many atoms and what are they in the benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate structure?
57 atom(s) – 21 Hydrogen atom(s), 26 Carbon atom(s), 6 Nitrogen atom(s), 3 Oxygen atom(s) and 1 Chlorine atom(s)
How many chemical bonds and what are they in the benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate structure?
61 bond(s) – 40 non-H bond(s), 26 multiple bond(s), 8 rotatable bond(s), 3 double bond(s), 23 aromatic bond(s), 1 five-membered ring(s), 4 six-membered ring(s), 1 ester(s) (aliphatic), 1 urea (-thio) derivative(s), 1 Triazole(s) and 1 Pyridine(s)
What’s the molecular weight of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
500.93634 g/mol
What’s the SMILES string of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
Clc1ccc(cc1)C2NC(=O)NC(=C2C(=O)OCc3ccccc3)Cn4cc(nn4)c5cccnc5
What’s the InChI of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
InChI=1S/C26H21ClN6O3/c27-20-10-8-18(9-11-20)24-23(25(34)36-16-17-5-2-1-3-6-17)22(29-26(35)30-24)15-33-14-21(31-32-33)19-7-4-12-28-13-19/h1-14,24H,15-16H2,(H2,29,30,35)
What’s the InChIKey of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
UXQWJFDXHJFLHX-UHFFFAOYSA-N

2 The contents of this page can freely be shared if cited as follows:
Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.