(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide

C27H27N3O2S — CID 126000957

IUPAC(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1cc([C@@H]2N=C(SCc3ccccc3)NC(C)=C2C(=O)Nc2ccccc2)ccc1C
InChIInChI=1S/C27H27N3O2S/c1-18-14-15-21(16-23(18)32-3)25-24(26(31)29-22-12-8-5-9-13-22)19(2)28-27(30-25)33-17-20-10-6-4-7-11-20/h4-16,25H,17H2,1-3H3,(H,28,30)(H,29,31)/t25-/m0/s1
InChIKeyYNFXQNPHZCSIPW-VWLOTQADSA-N
MW457.60 g/mol
LogP5.85
Rot. Bonds6

About (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide

(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 126000957) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID126000957
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1cc([C@@H]2N=C(SCc3ccccc3)NC(C)=C2C(=O)Nc2ccccc2)ccc1C
InChIInChI=1S/C27H27N3O2S/c1-18-14-15-21(16-23(18)32-3)25-24(26(31)29-22-12-8-5-9-13-22)19(2)28-27(30-25)33-17-20-10-6-4-7-11-20/h4-16,25H,17H2,1-3H3,(H,28,30)(H,29,31)/t25-/m0/s1
InChIKeyYNFXQNPHZCSIPW-VWLOTQADSA-N
XLogP5.85
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 126344013
4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 124531678
(4R)-6-methyl-2-methylsulfanyl-N,4-diphenyl-1,4-dihydropyrimidine-5-carboxamide
CID 40640102
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769554
2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 45276111
4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 2767541
4-(3-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769608
(4S)-2-[[3-cyano-6-methyl-4-(methylaminomethyl)-2-pyridinyl]sulfanyl]-6-methyl-N-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 126341048
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650
methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135460892
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
(4R)-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 7405579

Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (CID 126000957) is (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is COc1cc([C@@H]2N=C(SCc3ccccc3)NC(C)=C2C(=O)Nc2ccccc2)ccc1C.
What is the InChIKey of (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is YNFXQNPHZCSIPW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-18-14-15-21(16-23(18)32-3)25-24(26(31)29-22-12-8-5-9-13-22)19(2)28-27(30-25)33-17-20-10-6-4-7-11-20/h4-16,25H,17H2,1-3H3,(H,28,30)(H,29,31)/t25-/m0/s1.
What are the key properties of (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 126000957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).