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

C23H21ClN4O3 — CID 505205

IUPAC3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(Cl)cc2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21ClN4O3/c1-27(2)23(31)17-5-3-6-19(13-17)28(15-16-7-9-18(24)10-8-16)21(30)14-20(29)22-25-11-4-12-26-22/h3-13H,14-15H2,1-2H3
InChIKeyNLJXSRVXGGYVGX-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.64
Rot. Bonds7

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

3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505205) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505205
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(Cl)cc2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21ClN4O3/c1-27(2)23(31)17-5-3-6-19(13-17)28(15-16-7-9-18(24)10-8-16)21(30)14-20(29)22-25-11-4-12-26-22/h3-13H,14-15H2,1-2H3
InChIKeyNLJXSRVXGGYVGX-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

3-[(4-amino-3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505201
3-[(3,5-dichloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505215
3-[(3,4-dichlorophenyl)methyl-[3-(3-hydroxy-2-pyridinyl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
CID 505342
N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
CID 505010
N-(3-hydroxypropyl)-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
CID 505092
3-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide
CID 505119
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide
CID 505274
N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
CID 505068
N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
CID 505301
N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
CID 505132
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
CID 505309
N-[(4-chlorophenyl)methyl]-3-(dimethylamino)-N-methylbenzamide
CID 78768490

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505205) is 3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(Cc2ccc(Cl)cc2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is NLJXSRVXGGYVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-27(2)23(31)17-5-3-6-19(13-17)28(15-16-7-9-18(24)10-8-16)21(30)14-20(29)22-25-11-4-12-26-22/h3-13H,14-15H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(4-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-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).