3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C24H23ClN4O4S — CID 24615370

About 3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 24615370) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 24615370
• Molecular Formula: C24H23ClN4O4S
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.11
• IUPAC Name: 3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• SMILES: CCOc1cc(C2NC(=S)N(c3ccc(Cl)cc3)C(C)=C2C(=O)Nc2cc(C)on2)ccc1O
• InChI: InChI=1S/C24H23ClN4O4S/c1-4-32-19-12-15(5-10-18(19)30)22-21(23(31)26-20-11-13(2)33-28-20)14(3)29(24(34)27-22)17-8-6-16(25)7-9-17/h5-12,22,30H,4H2,1-3H3,(H,27,34)(H,26,28,31)
• InChIKey: STOHNMWPVMDVLH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 99.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	5.09
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 3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of 3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 24615370) is 3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

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

The canonical SMILES for 3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CCOc1cc(C2NC(=S)N(c3ccc(Cl)cc3)C(C)=C2C(=O)Nc2cc(C)on2)ccc1O.

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

The InChIKey is STOHNMWPVMDVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-4-32-19-12-15(5-10-18(19)30)22-21(23(31)26-20-11-13(2)33-28-20)14(3)29(24(34)27-22)17-8-6-16(25)7-9-17/h5-12,22,30H,4H2,1-3H3,(H,27,34)(H,26,28,31).

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

3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 498.99 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 24615370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).