(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

C30H32N6O4S — CID 126341048

IUPAC(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
SMILESCNCc1cc(C)nc(SC2=N[C@@H](c3cc(OC)c(OC)c(OC)c3)C(C(=O)Nc3ccccc3)=C(C)N2)c1C#N
InChIInChI=1S/C30H32N6O4S/c1-17-12-20(16-32-3)22(15-31)29(33-17)41-30-34-18(2)25(28(37)35-21-10-8-7-9-11-21)26(36-30)19-13-23(38-4)27(40-6)24(14-19)39-5/h7-14,26,32H,16H2,1-6H3,(H,34,36)(H,35,37)/t26-/m0/s1
InChIKeyJCGRJNAEDHHQSJ-SANMLTNESA-N
MW572.69 g/mol
LogP4.71
Rot. Bonds9

About (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

(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 (PubChem CID 126341048) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126341048
Molecular FormulaC30H32N6O4S
Molecular Weight572.69 g/mol
Exact Mass572.22
IUPAC Name(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
SMILESCNCc1cc(C)nc(SC2=N[C@@H](c3cc(OC)c(OC)c(OC)c3)C(C(=O)Nc3ccccc3)=C(C)N2)c1C#N
InChIInChI=1S/C30H32N6O4S/c1-17-12-20(16-32-3)22(15-31)29(33-17)41-30-34-18(2)25(28(37)35-21-10-8-7-9-11-21)26(36-30)19-13-23(38-4)27(40-6)24(14-19)39-5/h7-14,26,32H,16H2,1-6H3,(H,34,36)(H,35,37)/t26-/m0/s1
InChIKeyJCGRJNAEDHHQSJ-SANMLTNESA-N
XLogP4.71
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 126000957
3-cyano-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135658788
(4R)-6-methyl-2-methylsulfanyl-N,4-diphenyl-1,4-dihydropyrimidine-5-carboxamide
CID 40640102
ethyl (4S)-6-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 126343024
5-methyl-2-(2-methylphenyl)-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823016
7-(2,3-dimethoxyphenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135652135
5-methyl-2-(4-methylphenyl)-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135814703
ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121543
(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 126344013
2-(4-methoxyphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584309
7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135696014
7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618830

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCc1cc(C)nc(SC2=N[C@@H](c3cc(OC)c(OC)c(OC)c3)C(C(=O)Nc3ccccc3)=C(C)N2)c1C#N.
What is the InChIKey of (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?
The InChIKey is JCGRJNAEDHHQSJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-17-12-20(16-32-3)22(15-31)29(33-17)41-30-34-18(2)25(28(37)35-21-10-8-7-9-11-21)26(36-30)19-13-23(38-4)27(40-6)24(14-19)39-5/h7-14,26,32H,16H2,1-6H3,(H,34,36)(H,35,37)/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.69 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126341048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).