6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C27H27N3O3S — CID 24615230

About 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 24615230) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 24615230
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• SMILES: CCOc1cc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2ccc(C)cc2)ccc1O
• InChI: InChI=1S/C27H27N3O3S/c1-4-33-23-16-19(12-15-22(23)31)25-24(26(32)28-20-13-10-17(2)11-14-20)18(3)30(27(34)29-25)21-8-6-5-7-9-21/h5-16,25,31H,4H2,1-3H3,(H,28,32)(H,29,34)
• InChIKey: YZTVNCKJUAPNSG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
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 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 24615230) is 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

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

The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CCOc1cc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2ccc(C)cc2)ccc1O.

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

The InChIKey is YZTVNCKJUAPNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-4-33-23-16-19(12-15-22(23)31)25-24(26(32)28-20-13-10-17(2)11-14-20)18(3)30(27(34)29-25)21-8-6-5-7-9-21/h5-16,25,31H,4H2,1-3H3,(H,28,32)(H,29,34).

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

6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 24615230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).