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

C27H26FN3O3S — CID 42994792

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

N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 42994792) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 42994792
• Molecular Formula: C27H26FN3O3S
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.17
• IUPAC Name: N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)N(c3cccc(C)c3)C(=S)NC2c2ccc(F)cc2)c(OC)c1
• InChI: InChI=1S/C27H26FN3O3S/c1-16-6-5-7-20(14-16)31-17(2)24(25(30-27(31)35)18-8-10-19(28)11-9-18)26(32)29-22-13-12-21(33-3)15-23(22)34-4/h5-15,25H,1-4H3,(H,29,32)(H,30,35)
• InChIKey: QCJXFLOOPIDBPE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 42994792) is N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

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

The canonical SMILES for N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is COc1ccc(NC(=O)C2=C(C)N(c3cccc(C)c3)C(=S)NC2c2ccc(F)cc2)c(OC)c1.

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

The InChIKey is QCJXFLOOPIDBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-16-6-5-7-20(14-16)31-17(2)24(25(30-27(31)35)18-8-10-19(28)11-9-18)26(32)29-22-13-12-21(33-3)15-23(22)34-4/h5-15,25H,1-4H3,(H,29,32)(H,30,35).

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

N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 42994792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).