3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

C25H24ClN5O4 — CID 505181

IUPAC3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCC(=O)Nc1cc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)ccc1Cl
InChIInChI=1S/C25H24ClN5O4/c1-16(32)29-21-12-17(8-9-20(21)26)15-31(19-7-4-6-18(13-19)25(35)30(2)3)23(34)14-22(33)24-27-10-5-11-28-24/h4-13H,14-15H2,1-3H3,(H,29,32)
InChIKeyYHJHFRPXKCTPNM-UHFFFAOYSA-N
MW493.95 g/mol
LogP3.60
Rot. Bonds8

About 3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505181) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is 3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505181
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCC(=O)Nc1cc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)ccc1Cl
InChIInChI=1S/C25H24ClN5O4/c1-16(32)29-21-12-17(8-9-20(21)26)15-31(19-7-4-6-18(13-19)25(35)30(2)3)23(34)14-22(33)24-27-10-5-11-28-24/h4-13H,14-15H2,1-3H3,(H,29,32)
InChIKeyYHJHFRPXKCTPNM-UHFFFAOYSA-N
XLogP3.60
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505181) is 3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CC(=O)Nc1cc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)ccc1Cl.
What is the InChIKey of 3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is YHJHFRPXKCTPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-16(32)29-21-12-17(8-9-20(21)26)15-31(19-7-4-6-18(13-19)25(35)30(2)3)23(34)14-22(33)24-27-10-5-11-28-24/h4-13H,14-15H2,1-3H3,(H,29,32).
What are the key properties of 3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 493.95 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamido-4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).