N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide

C22H17Cl2N3O3 — CID 505204

IUPACN-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H17Cl2N3O3/c1-14(28)16-4-2-5-17(11-16)27(13-15-6-7-18(23)19(24)10-15)21(30)12-20(29)22-25-8-3-9-26-22/h2-11H,12-13H2,1H3
InChIKeyGAFZINVEXYKDCV-UHFFFAOYSA-N
MW442.30 g/mol
LogP4.79
Rot. Bonds7

About N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide

N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505204) has the molecular formula C22H17Cl2N3O3 and a molecular weight of 442.30 g/mol. Its IUPAC name is N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505204
Molecular FormulaC22H17Cl2N3O3
Molecular Weight442.30 g/mol
Exact Mass441.06
IUPAC NameN-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H17Cl2N3O3/c1-14(28)16-4-2-5-17(11-16)27(13-15-6-7-18(23)19(24)10-15)21(30)12-20(29)22-25-8-3-9-26-22/h2-11H,12-13H2,1H3
InChIKeyGAFZINVEXYKDCV-UHFFFAOYSA-N
XLogP4.79
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide 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 N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505204) is N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide is CC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is GAFZINVEXYKDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3/c1-14(28)16-4-2-5-17(11-16)27(13-15-6-7-18(23)19(24)10-15)21(30)12-20(29)22-25-8-3-9-26-22/h2-11H,12-13H2,1H3.
What are the key properties of N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 442.30 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).