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

C25H26N4O5S — CID 41463095

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

(6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 41463095) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is (6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 41463095
• Molecular Formula: C25H26N4O5S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.16
• IUPAC Name: (6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• SMILES: COc1ccc([C@@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)c(OC)c1
• InChI: InChI=1S/C25H26N4O5S/c1-14-12-21(28-34-14)26-24(30)22-15(2)29(18-8-6-7-9-19(18)32-4)25(35)27-23(22)17-11-10-16(31-3)13-20(17)33-5/h6-13,23H,1-5H3,(H,27,35)(H,26,28,30)/t23-/m0/s1
• InChIKey: AYRUGBGSLOBFDK-QHCPKHFHSA-N
• XLogP: 4.36
• TPSA: 98.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 41463095) is (6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

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

The canonical SMILES for (6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is COc1ccc([C@@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)c(OC)c1.

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

The InChIKey is AYRUGBGSLOBFDK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-14-12-21(28-34-14)26-24(30)22-15(2)29(18-8-6-7-9-19(18)32-4)25(35)27-23(22)17-11-10-16(31-3)13-20(17)33-5/h6-13,23H,1-5H3,(H,27,35)(H,26,28,30)/t23-/m0/s1.

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

(6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 41463095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).