4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid

C20H19ClN4O4 — CID 20758911

IUPAC4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(C(=O)NCCc2cccnc2)C(=O)N1
InChIInChI=1S/C20H19ClN4O4/c1-12-16(18(26)27)17(14-5-2-6-15(21)10-14)25(20(29)24-12)19(28)23-9-7-13-4-3-8-22-11-13/h2-6,8,10-11,17H,7,9H2,1H3,(H,23,28)(H,24,29)(H,26,27)
InChIKeyVURPJJZBGIUGCG-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.11
Rot. Bonds5

About 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 20758911) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID20758911
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(C(=O)NCCc2cccnc2)C(=O)N1
InChIInChI=1S/C20H19ClN4O4/c1-12-16(18(26)27)17(14-5-2-6-15(21)10-14)25(20(29)24-12)19(28)23-9-7-13-4-3-8-22-11-13/h2-6,8,10-11,17H,7,9H2,1H3,(H,23,28)(H,24,29)(H,26,27)
InChIKeyVURPJJZBGIUGCG-UHFFFAOYSA-N
XLogP3.11
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid with MolForge

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Related Compounds

ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate
CID 20758924
ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate
CID 20758920
3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 22570164
4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 70116430
N-[2-(3-chlorophenyl)ethyl]-4-pyridin-3-ylbutanamide
CID 110416616
2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22411382
4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077762
1-(3-chlorophenyl)-5-ethyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide
CID 39562340
(3S)-3-(3-chlorophenyl)-3-phenyl-N-(2-pyridin-3-ylethyl)propanamide
CID 97283539
4-(3-chlorophenyl)-N'-methyl-N-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186842
2-(hydroxymethyl)-N-(2-pyridin-3-ylethyl)pyrrolidine-1-carboxamide
CID 111427847
(4R)-3-(2-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61203852

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 20758911) is 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)N(C(=O)NCCc2cccnc2)C(=O)N1.
What is the InChIKey of 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is VURPJJZBGIUGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-12-16(18(26)27)17(14-5-2-6-15(21)10-14)25(20(29)24-12)19(28)23-9-7-13-4-3-8-22-11-13/h2-6,8,10-11,17H,7,9H2,1H3,(H,23,28)(H,24,29)(H,26,27).
What are the key properties of 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 414.85 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 20758911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).