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

C23H20Cl2N4O3 — CID 504979

IUPAC3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H20Cl2N4O3/c1-28(2)23(32)16-5-3-6-17(12-16)29(14-15-7-8-18(24)19(25)11-15)21(31)13-20(30)22-26-9-4-10-27-22/h3-12H,13-14H2,1-2H3
InChIKeyJXGOJDJGUYFGBC-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.29
Rot. Bonds7

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

3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 504979) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID504979
Molecular FormulaC23H20Cl2N4O3
Molecular Weight471.34 g/mol
Exact Mass470.09
IUPAC Name3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H20Cl2N4O3/c1-28(2)23(32)16-5-3-6-17(12-16)29(14-15-7-8-18(24)19(25)11-15)21(31)13-20(30)22-26-9-4-10-27-22/h3-12H,13-14H2,1-2H3
InChIKeyJXGOJDJGUYFGBC-UHFFFAOYSA-N
XLogP4.29
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.29
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-[(5-Chloro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138022
N-(3,4-dichlorophenyl)-4-methyl-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
CID 49803646
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
2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid {2-chloro-5-[2-(3-chloro-phenyl)-ethylcarbamoyl]-phenyl}-amide
CID 57524101
2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid {5-[3-amino-1-(3-chloro-phenyl)-propylcarbamoyl]-2-chloro-phenyl}-amide
CID 57524269
N-[2-chloro-5-[[1-(3-chlorophenyl)-3-(dimethylamino)propyl]carbamoyl]phenyl]-2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 57524410
N-[5-(benzylcarbamoyl)-2-chlorophenyl]-2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 57524896
6-(3,4-dichlorophenyl)-N-phenylpyrimidine-4-carboxamide
CID 67218711
N-[5-[(3-amino-1-phenylpropyl)carbamoyl]-2-chlorophenyl]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 68109014
2,3-dichloro-N-(2-(2-methylpyrimidin-5-yl)-2-(4-oxopiperidin-1-yl)ethyl)benzamide
CID 73672704

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 504979) is 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is JXGOJDJGUYFGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3/c1-28(2)23(32)16-5-3-6-17(12-16)29(14-15-7-8-18(24)19(25)11-15)21(31)13-20(30)22-26-9-4-10-27-22/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 471.34 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 504979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).