(4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

C18H16Cl2N4O2 — CID 1214426

IUPAC(4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CC(=O)NC(Nc3ccc(Cl)cc3Cl)=N2)cc1
InChIInChI=1S/C18H16Cl2N4O2/c1-10-2-5-12(6-3-10)21-17(26)15-9-16(25)24-18(23-15)22-14-7-4-11(19)8-13(14)20/h2-8,15H,9H2,1H3,(H,21,26)(H2,22,23,24,25)/t15-/m0/s1
InChIKeySZFSIJQMWWGEKI-HNNXBMFYSA-N
MW391.26 g/mol
LogP3.60
Rot. Bonds3

About (4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 1214426) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is (4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID1214426
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name(4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CC(=O)NC(Nc3ccc(Cl)cc3Cl)=N2)cc1
InChIInChI=1S/C18H16Cl2N4O2/c1-10-2-5-12(6-3-10)21-17(26)15-9-16(25)24-18(23-15)22-14-7-4-11(19)8-13(14)20/h2-8,15H,9H2,1H3,(H,21,26)(H2,22,23,24,25)/t15-/m0/s1
InChIKeySZFSIJQMWWGEKI-HNNXBMFYSA-N
XLogP3.60
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-(4-methylanilino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41168544
(4R)-2-anilino-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40964701
(4R)-N-(3,4-dichlorophenyl)-2-[(4,7-dimethylquinazolin-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1344549
N-(3,4-dichlorophenyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2902589
(4S)-2-anilino-N-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41031906
(4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1153001
(4R)-2-(4-fluoroanilino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 6579586
(4R)-N-(4-fluorophenyl)-2-(4-methoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182757
(4S)-N-(4-fluorophenyl)-2-(4-methoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182756
(4R)-2-(4-fluoroanilino)-N-(3-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40975994
N-(4-methylphenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2955635
(4S)-N-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 7442098

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of (4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 1214426) is (4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for (4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for (4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(Nc3ccc(Cl)cc3Cl)=N2)cc1.
What is the InChIKey of (4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is SZFSIJQMWWGEKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-10-2-5-12(6-3-10)21-17(26)15-9-16(25)24-18(23-15)22-14-7-4-11(19)8-13(14)20/h2-8,15H,9H2,1H3,(H,21,26)(H2,22,23,24,25)/t15-/m0/s1.
What are the key properties of (4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
(4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 391.26 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 1214426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).