3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

C23H21Cl2N5O3 — CID 505174

IUPAC3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2cc(Cl)c(N)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21Cl2N5O3/c1-29(2)23(33)15-5-3-6-16(11-15)30(13-14-9-17(24)21(26)18(25)10-14)20(32)12-19(31)22-27-7-4-8-28-22/h3-11H,12-13,26H2,1-2H3
InChIKeyQFVVOLKGXPWBSQ-UHFFFAOYSA-N
MW486.36 g/mol
LogP3.87
Rot. Bonds7

About 3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505174) has the molecular formula C23H21Cl2N5O3 and a molecular weight of 486.36 g/mol. Its IUPAC name is 3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505174
Molecular FormulaC23H21Cl2N5O3
Molecular Weight486.36 g/mol
Exact Mass485.10
IUPAC Name3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2cc(Cl)c(N)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21Cl2N5O3/c1-29(2)23(33)15-5-3-6-16(11-15)30(13-14-9-17(24)21(26)18(25)10-14)20(32)12-19(31)22-27-7-4-8-28-22/h3-11H,12-13,26H2,1-2H3
InChIKeyQFVVOLKGXPWBSQ-UHFFFAOYSA-N
XLogP3.87
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Bisanilinopyrimidine, 6p
CID 70702144
6-(2,6-dichlorophenyl)-8-methyl-2-[(4-methylphenyl)amino]-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327893
Bisanilinopyrimidine, 9b
CID 70702149
Pyrido[2,3-d]pyrimidin-7(8H)-one deriv. 6w
CID 5328734
6-(2,6-dichlorophenyl)-2-(3-ethylphenylamino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 10071040
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide
CID 16678106
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-phenyl-propylcarbamoyl)-2-chloro-phenyl]-amide
CID 57524195
2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid (2-chloro-5-methylcarbamoyl-phenyl)-amide
CID 57524196

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505174) is 3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(Cc2cc(Cl)c(N)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is QFVVOLKGXPWBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3/c1-29(2)23(33)15-5-3-6-16(11-15)30(13-14-9-17(24)21(26)18(25)10-14)20(32)12-19(31)22-27-7-4-8-28-22/h3-11H,12-13,26H2,1-2H3.
What are the key properties of 3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 486.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).