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

C23H21ClN4O2S — CID 24615405

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

6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 24615405) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 24615405
• Molecular Formula: C23H21ClN4O2S
• Molecular Weight: 452.97 g/mol
• Exact Mass: 452.11
• IUPAC Name: 6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2cc(C)on2)C(c2ccccc2Cl)NC(=S)N1c1ccc(C)cc1
• InChI: InChI=1S/C23H21ClN4O2S/c1-13-8-10-16(11-9-13)28-15(3)20(22(29)25-19-12-14(2)30-27-19)21(26-23(28)31)17-6-4-5-7-18(17)24/h4-12,21H,1-3H3,(H,26,31)(H,25,27,29)
• InChIKey: VEKYAJPIXNOWDE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.97
LogP ≤ 5	5.29
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 6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of 6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 24615405) is 6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

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

The canonical SMILES for 6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(C)on2)C(c2ccccc2Cl)NC(=S)N1c1ccc(C)cc1.

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

The InChIKey is VEKYAJPIXNOWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-13-8-10-16(11-9-13)28-15(3)20(22(29)25-19-12-14(2)30-27-19)21(26-23(28)31)17-6-4-5-7-18(17)24/h4-12,21H,1-3H3,(H,26,31)(H,25,27,29).

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

6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 452.97 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 24615405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).