4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C20H19Cl2N3OS — CID 4918994

About 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 4918994) has the molecular formula C20H19Cl2N3OS and a molecular weight of 420.37 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 4918994
• Molecular Formula: C20H19Cl2N3OS
• Molecular Weight: 420.37 g/mol
• Exact Mass: 419.06
• IUPAC Name: 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2cc(C)cc(C)c2)C(c2c(Cl)cccc2Cl)NC(=S)N1
• InChI: InChI=1S/C20H19Cl2N3OS/c1-10-7-11(2)9-13(8-10)24-19(26)16-12(3)23-20(27)25-18(16)17-14(21)5-4-6-15(17)22/h4-9,18H,1-3H3,(H,24,26)(H2,23,25,27)
• InChIKey: PVYPKPRWJCYSPC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.37
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 4918994) is 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(C)cc(C)c2)C(c2c(Cl)cccc2Cl)NC(=S)N1.

What is the InChIKey of 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is PVYPKPRWJCYSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS/c1-10-7-11(2)9-13(8-10)24-19(26)16-12(3)23-20(27)25-18(16)17-14(21)5-4-6-15(17)22/h4-9,18H,1-3H3,(H,24,26)(H2,23,25,27).

What are the key properties of 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 420.37 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 4918994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).