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

C22H17Cl3N4O3 — CID 505301

IUPACN-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCC(=O)Nc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1Cl
InChIInChI=1S/C22H17Cl3N4O3/c1-13(30)28-19-6-4-15(10-18(19)25)29(12-14-3-5-16(23)17(24)9-14)21(32)11-20(31)22-26-7-2-8-27-22/h2-10H,11-12H2,1H3,(H,28,30)
InChIKeyZUBZTEQPPDYIJQ-UHFFFAOYSA-N
MW491.76 g/mol
LogP5.20
Rot. Bonds7

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

N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505301) has the molecular formula C22H17Cl3N4O3 and a molecular weight of 491.76 g/mol. Its IUPAC name is N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505301
Molecular FormulaC22H17Cl3N4O3
Molecular Weight491.76 g/mol
Exact Mass490.04
IUPAC NameN-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCC(=O)Nc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1Cl
InChIInChI=1S/C22H17Cl3N4O3/c1-13(30)28-19-6-4-15(10-18(19)25)29(12-14-3-5-16(23)17(24)9-14)21(32)11-20(31)22-26-7-2-8-27-22/h2-10H,11-12H2,1H3,(H,28,30)
InChIKeyZUBZTEQPPDYIJQ-UHFFFAOYSA-N
XLogP5.20
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505301) is N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide is CC(=O)Nc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1Cl.
What is the InChIKey of N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is ZUBZTEQPPDYIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4O3/c1-13(30)28-19-6-4-15(10-18(19)25)29(12-14-3-5-16(23)17(24)9-14)21(32)11-20(31)22-26-7-2-8-27-22/h2-10H,11-12H2,1H3,(H,28,30).
What are the key properties of N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 491.76 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).