(4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H23N3O4 — CID 1157943

IUPAC(4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1O
InChIInChI=1S/C21H23N3O4/c1-11-5-7-15(12(2)9-11)23-20(26)18-13(3)22-21(27)24-19(18)14-6-8-16(25)17(10-14)28-4/h5-10,19,25H,1-4H3,(H,23,26)(H2,22,24,27)/t19-/m0/s1
InChIKeyZNOIOQNKZNWKBS-IBGZPJMESA-N
MW381.43 g/mol
LogP3.28
Rot. Bonds4

About (4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1157943) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1157943
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1O
InChIInChI=1S/C21H23N3O4/c1-11-5-7-15(12(2)9-11)23-20(26)18-13(3)22-21(27)24-19(18)14-6-8-16(25)17(10-14)28-4/h5-10,19,25H,1-4H3,(H,23,26)(H2,22,24,27)/t19-/m0/s1
InChIKeyZNOIOQNKZNWKBS-IBGZPJMESA-N
XLogP3.28
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158662
N-(2-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23935233
4-(3-methoxy-4-methylphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23825573
(4S)-4-(2,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158692
(4R)-N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158758
(4R)-N-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158898
(4S)-N-benzyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7393809
(4S)-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158672
(4R)-4-(3,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7453333
4-(3-bromo-4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19588629
4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2909603
(4R)-N-(3,5-dimethylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7165612

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1157943) is (4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1O.
What is the InChIKey of (4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ZNOIOQNKZNWKBS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O4/c1-11-5-7-15(12(2)9-11)23-20(26)18-13(3)22-21(27)24-19(18)14-6-8-16(25)17(10-14)28-4/h5-10,19,25H,1-4H3,(H,23,26)(H2,22,24,27)/t19-/m0/s1.
What are the key properties of (4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1157943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).