3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

C23H20ClFN4O3 — CID 505159

IUPAC3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2cccc(Cl)c2F)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H20ClFN4O3/c1-28(2)23(32)15-6-3-8-17(12-15)29(14-16-7-4-9-18(24)21(16)25)20(31)13-19(30)22-26-10-5-11-27-22/h3-12H,13-14H2,1-2H3
InChIKeyOUVLYJJDPLUSLC-UHFFFAOYSA-N
MW454.89 g/mol
LogP3.78
Rot. Bonds7

About 3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505159) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505159
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2cccc(Cl)c2F)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H20ClFN4O3/c1-28(2)23(32)15-6-3-8-17(12-15)29(14-16-7-4-9-18(24)21(16)25)20(31)13-19(30)22-26-10-5-11-27-22/h3-12H,13-14H2,1-2H3
InChIKeyOUVLYJJDPLUSLC-UHFFFAOYSA-N
XLogP3.78
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.78
H-Bond Donors ≤ 50
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 3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505159) is 3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(Cc2cccc(Cl)c2F)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is OUVLYJJDPLUSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c1-28(2)23(32)15-6-3-8-17(12-15)29(14-16-7-4-9-18(24)21(16)25)20(31)13-19(30)22-26-10-5-11-27-22/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 454.89 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).