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

C23H22N4O4S — CID 42935201

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

6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 42935201) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 42935201
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: 6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• SMILES: COc1ccc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1O
• InChI: InChI=1S/C23H22N4O4S/c1-13-11-19(26-31-13)24-22(29)20-14(2)27(16-7-5-4-6-8-16)23(32)25-21(20)15-9-10-18(30-3)17(28)12-15/h4-12,21,28H,1-3H3,(H,25,32)(H,24,26,29)
• InChIKey: GTCIKRLMAFEIDA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 99.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 42935201) is 6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

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

The canonical SMILES for 6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is COc1ccc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1O.

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

The InChIKey is GTCIKRLMAFEIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-13-11-19(26-31-13)24-22(29)20-14(2)27(16-7-5-4-6-8-16)23(32)25-21(20)15-9-10-18(30-3)17(28)12-15/h4-12,21,28H,1-3H3,(H,25,32)(H,24,26,29).

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

6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 42935201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).