2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide

C22H23BrN4O2 — CID 137077441

IUPAC2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide
SMILESCC(=O)C1=C(C)N/C(=N\CC(=O)Nc2ccc(C)cc2)NC1c1ccc(Br)cc1
InChIInChI=1S/C22H23BrN4O2/c1-13-4-10-18(11-5-13)26-19(29)12-24-22-25-14(2)20(15(3)28)21(27-22)16-6-8-17(23)9-7-16/h4-11,21H,12H2,1-3H3,(H,26,29)(H2,24,25,27)
InChIKeyMUGWHJCUZMFPTG-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.85
Rot. Bonds5

About 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide

2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide (PubChem CID 137077441) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide
PubChem CID137077441
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC Name2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide
SMILESCC(=O)C1=C(C)N/C(=N\CC(=O)Nc2ccc(C)cc2)NC1c1ccc(Br)cc1
InChIInChI=1S/C22H23BrN4O2/c1-13-4-10-18(11-5-13)26-19(29)12-24-22-25-14(2)20(15(3)28)21(27-22)16-6-8-17(23)9-7-16/h4-11,21H,12H2,1-3H3,(H,26,29)(H2,24,25,27)
InChIKeyMUGWHJCUZMFPTG-UHFFFAOYSA-N
XLogP3.85
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-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-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide (CID 137077441) is 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide is CC(=O)C1=C(C)N/C(=N\CC(=O)Nc2ccc(C)cc2)NC1c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide?
The InChIKey is MUGWHJCUZMFPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-13-4-10-18(11-5-13)26-19(29)12-24-22-25-14(2)20(15(3)28)21(27-22)16-6-8-17(23)9-7-16/h4-11,21H,12H2,1-3H3,(H,26,29)(H2,24,25,27).
What are the key properties of 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide?
2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide has a molecular weight of 455.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 137077441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).