N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C27H27N3O4S — CID 42994816

About N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 42994816) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 42994816
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• SMILES: COc1ccc(N2C(=S)NC(c3ccccc3)C(C(=O)Nc3ccc(OC)cc3OC)=C2C)cc1
• InChI: InChI=1S/C27H27N3O4S/c1-17-24(26(31)28-22-15-14-21(33-3)16-23(22)34-4)25(18-8-6-5-7-9-18)29-27(35)30(17)19-10-12-20(32-2)13-11-19/h5-16,25H,1-4H3,(H,28,31)(H,29,35)
• InChIKey: PQXMNQKMFIOVRM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 42994816) is N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is COc1ccc(N2C(=S)NC(c3ccccc3)C(C(=O)Nc3ccc(OC)cc3OC)=C2C)cc1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The InChIKey is PQXMNQKMFIOVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-17-24(26(31)28-22-15-14-21(33-3)16-23(22)34-4)25(18-8-6-5-7-9-18)29-27(35)30(17)19-10-12-20(32-2)13-11-19/h5-16,25H,1-4H3,(H,28,31)(H,29,35).

What are the key properties of N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 42994816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).