2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C22H22ClN3O2S — CID 122198609

IUPAC2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-13-4-10-18(11-5-13)25-19(28)12-29-22-24-14(2)20(15(3)27)21(26-22)16-6-8-17(23)9-7-16/h4-11,21H,12H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyZTHXUPPTCYGLPV-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.88
Rot. Bonds5

About 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 122198609) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID122198609
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-13-4-10-18(11-5-13)25-19(28)12-29-22-24-14(2)20(15(3)27)21(26-22)16-6-8-17(23)9-7-16/h4-11,21H,12H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyZTHXUPPTCYGLPV-UHFFFAOYSA-N
XLogP4.88
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide 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 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 122198609) is 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=NC1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is ZTHXUPPTCYGLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-13-4-10-18(11-5-13)25-19(28)12-29-22-24-14(2)20(15(3)27)21(26-22)16-6-8-17(23)9-7-16/h4-11,21H,12H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 427.96 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 122198609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).