(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide

C27H26ClN3O3S — CID 126344013

IUPAC(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc([C@H]2N=C(SCc3ccccc3Cl)NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1
InChIInChI=1S/C27H26ClN3O3S/c1-17-24(26(32)30-19-10-5-4-6-11-19)25(21-14-13-20(33-2)15-23(21)34-3)31-27(29-17)35-16-18-9-7-8-12-22(18)28/h4-15,25H,16H2,1-3H3,(H,29,31)(H,30,32)/t25-/m1/s1
InChIKeyYOWNEZKAAXOJMW-RUZDIDTESA-N
MW508.04 g/mol
LogP6.20
Rot. Bonds7

About (4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide

(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 126344013) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is (4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID126344013
Molecular FormulaC27H26ClN3O3S
Molecular Weight508.04 g/mol
Exact Mass507.14
IUPAC Name(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc([C@H]2N=C(SCc3ccccc3Cl)NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1
InChIInChI=1S/C27H26ClN3O3S/c1-17-24(26(32)30-19-10-5-4-6-11-19)25(21-14-13-20(33-2)15-23(21)34-3)31-27(29-17)35-16-18-9-7-8-12-22(18)28/h4-15,25H,16H2,1-3H3,(H,29,31)(H,30,32)/t25-/m1/s1
InChIKeyYOWNEZKAAXOJMW-RUZDIDTESA-N
XLogP6.20
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769554
methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663099
ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126343964
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650
7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663320
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790577
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenoxyphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663151
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663689
propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663101
(4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 7405576
7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664043

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (CID 126344013) is (4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is COc1ccc([C@H]2N=C(SCc3ccccc3Cl)NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1.
What is the InChIKey of (4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is YOWNEZKAAXOJMW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-17-24(26(32)30-19-10-5-4-6-11-19)25(21-14-13-20(33-2)15-23(21)34-3)31-27(29-17)35-16-18-9-7-8-12-22(18)28/h4-15,25H,16H2,1-3H3,(H,29,31)(H,30,32)/t25-/m1/s1.
What are the key properties of (4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 508.04 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 126344013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).