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

C23H21ClN4O3 — CID 505208

IUPAC3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2cccc(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21ClN4O3/c1-27(2)23(31)17-7-4-9-19(13-17)28(15-16-6-3-8-18(24)12-16)21(30)14-20(29)22-25-10-5-11-26-22/h3-13H,14-15H2,1-2H3
InChIKeySZCJBDUFUKEBKA-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.64
Rot. Bonds7

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

3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505208) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505208
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2cccc(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21ClN4O3/c1-27(2)23(31)17-7-4-9-19(13-17)28(15-16-6-3-8-18(24)12-16)21(30)14-20(29)22-25-10-5-11-26-22/h3-13H,14-15H2,1-2H3
InChIKeySZCJBDUFUKEBKA-UHFFFAOYSA-N
XLogP3.64
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.64
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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Related Compounds

Pyrimidine-4-carboxamide, 65
CID 44520946
2-chloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 2819595
2-[4-(3-Chlorobenzoyl)piperazin-1-yl]pyrimidine
CID 2933647
3-({4-[(5-Chloro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138022
Pyrimidine-4-carboxamide, 64
CID 44520959
Pyrimidine-4-carboxamide, 66
CID 44520960
N-(4-chloro-2-((1,3-dioxoisoindolin-2-yl)methyl)phenyl)pyrimidine-2-carboxamide
CID 11188537
(S)-3-chloro-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886531
N-(3-chloro-4-fluorophenyl)-4-methyl-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
CID 49803644
N-[2-chloro-5-(phenylcarbamoyl)phenyl]-2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 57523834
Mirk-IN-1
CID 57523919
2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid {2-chloro-5-[(3-chloro-benzyl)-methyl-carbamoyl]-phenyl}-amide
CID 57524010

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505208) is 3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(Cc2cccc(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is SZCJBDUFUKEBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-27(2)23(31)17-7-4-9-19(13-17)28(15-16-6-3-8-18(24)12-16)21(30)14-20(29)22-25-10-5-11-26-22/h3-13H,14-15H2,1-2H3.
What are the key properties of 3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 436.90 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).