(4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

C23H27N3O4S — CID 27479191

IUPAC(4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C23H27N3O4S/c1-12-7-8-13(2)16(9-12)25-22(27)19-14(3)24-23(31)26-20(19)15-10-17(28-4)21(30-6)18(11-15)29-5/h7-11,20H,1-6H3,(H,25,27)(H2,24,26,31)/t20-/m0/s1
InChIKeyCPGPITOWQUKMRU-FQEVSTJZSA-N
MW441.55 g/mol
LogP3.76
Rot. Bonds6

About (4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 27479191) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID27479191
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C23H27N3O4S/c1-12-7-8-13(2)16(9-12)25-22(27)19-14(3)24-23(31)26-20(19)15-10-17(28-4)21(30-6)18(11-15)29-5/h7-11,20H,1-6H3,(H,25,27)(H2,24,26,31)/t20-/m0/s1
InChIKeyCPGPITOWQUKMRU-FQEVSTJZSA-N
XLogP3.76
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158672
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40919968
(4R)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1050648
(4S)-N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40840554
(4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40728513
(4S)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111554
N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3739058
(4R)-4-(4-bromophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42559868
[2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate
CID 10115180
4-(3-bromophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2928966
(4S)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7392788
(4R)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124225

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 27479191) is (4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(C)ccc2C)cc(OC)c1OC.
What is the InChIKey of (4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is CPGPITOWQUKMRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-12-7-8-13(2)16(9-12)25-22(27)19-14(3)24-23(31)26-20(19)15-10-17(28-4)21(30-6)18(11-15)29-5/h7-11,20H,1-6H3,(H,25,27)(H2,24,26,31)/t20-/m0/s1.
What are the key properties of (4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 27479191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).