4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one

C21H17ClN4OS — CID 172877520

IUPAC4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one
SMILESCC1=C(c2cc(-c3ccc(Cl)cc3)nc(=O)[nH]2)C(c2ccccc2)NC(=S)N1
InChIInChI=1S/C21H17ClN4OS/c1-12-18(19(26-21(28)23-12)14-5-3-2-4-6-14)17-11-16(24-20(27)25-17)13-7-9-15(22)10-8-13/h2-11,19H,1H3,(H2,23,26,28)(H,24,25,27)
InChIKeyAJMCYGNZZAEEJG-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.04
Rot. Bonds3

About 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one

4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one (PubChem CID 172877520) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one
PubChem CID172877520
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one
SMILESCC1=C(c2cc(-c3ccc(Cl)cc3)nc(=O)[nH]2)C(c2ccccc2)NC(=S)N1
InChIInChI=1S/C21H17ClN4OS/c1-12-18(19(26-21(28)23-12)14-5-3-2-4-6-14)17-11-16(24-20(27)25-17)13-7-9-15(22)10-8-13/h2-11,19H,1H3,(H2,23,26,28)(H,24,25,27)
InChIKeyAJMCYGNZZAEEJG-UHFFFAOYSA-N
XLogP4.04
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one?
The IUPAC name of 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one (CID 172877520) is 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one is CC1=C(c2cc(-c3ccc(Cl)cc3)nc(=O)[nH]2)C(c2ccccc2)NC(=S)N1.
What is the InChIKey of 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one?
The InChIKey is AJMCYGNZZAEEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-12-18(19(26-21(28)23-12)14-5-3-2-4-6-14)17-11-16(24-20(27)25-17)13-7-9-15(22)10-8-13/h2-11,19H,1H3,(H2,23,26,28)(H,24,25,27).
What are the key properties of 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one?
4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one has a molecular weight of 408.91 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-1H-pyrimidin-2-one is sourced from PubChem (CID 172877520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).