(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H23ClN4O2 — CID 7430711

IUPAC(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1
InChIInChI=1S/C21H23ClN4O2/c1-12-5-8-15(22)11-17(12)24-20(27)18-13(2)23-21(28)25-19(18)14-6-9-16(10-7-14)26(3)4/h5-11,19H,1-4H3,(H,24,27)(H2,23,25,28)/t19-/m0/s1
InChIKeyPJNDHUKSGSNWBG-IBGZPJMESA-N
MW398.89 g/mol
LogP3.98
Rot. Bonds4

About (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 7430711) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID7430711
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1
InChIInChI=1S/C21H23ClN4O2/c1-12-5-8-15(22)11-17(12)24-20(27)18-13(2)23-21(28)25-19(18)14-6-9-16(10-7-14)26(3)4/h5-11,19H,1-4H3,(H,24,27)(H2,23,25,28)/t19-/m0/s1
InChIKeyPJNDHUKSGSNWBG-IBGZPJMESA-N
XLogP3.98
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-N-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430707
(4S)-N-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430706
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430701
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40572815
(4R)-N-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1083615
(4R)-N-(3-chloro-4-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1353056
(4R)-4-(4-chlorophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1068666
(4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1326217
(4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158724
N-(5-chloro-2-methylphenyl)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2886748
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371378
N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2886282

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 7430711) is (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1.
What is the InChIKey of (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is PJNDHUKSGSNWBG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-12-5-8-15(22)11-17(12)24-20(27)18-13(2)23-21(28)25-19(18)14-6-9-16(10-7-14)26(3)4/h5-11,19H,1-4H3,(H,24,27)(H2,23,25,28)/t19-/m0/s1.
What are the key properties of (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7430711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).