2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide

C21H20BrN3O2S — CID 122198606

IUPAC2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=NC1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2S/c1-13-19(14(2)26)20(15-8-10-16(22)11-9-15)25-21(23-13)28-12-18(27)24-17-6-4-3-5-7-17/h3-11,20H,12H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyKTGYFZKXKFADJV-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.68
Rot. Bonds5

About 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide

2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 122198606) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID122198606
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Name2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=NC1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2S/c1-13-19(14(2)26)20(15-8-10-16(22)11-9-15)25-21(23-13)28-12-18(27)24-17-6-4-3-5-7-17/h3-11,20H,12H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyKTGYFZKXKFADJV-UHFFFAOYSA-N
XLogP4.68
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide 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-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide (CID 122198606) is 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide is CC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=NC1c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is KTGYFZKXKFADJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-13-19(14(2)26)20(15-8-10-16(22)11-9-15)25-21(23-13)28-12-18(27)24-17-6-4-3-5-7-17/h3-11,20H,12H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 458.38 g/mol, XLogP of 4.68, 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-bromophenyl)-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 122198606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).