3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

C24H22Cl2N4O3 — CID 505195

IUPAC3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCc1cnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)nc1
InChIInChI=1S/C24H22Cl2N4O3/c1-15-12-27-23(28-13-15)21(31)11-22(32)30(14-16-7-8-19(25)20(26)9-16)18-6-4-5-17(10-18)24(33)29(2)3/h4-10,12-13H,11,14H2,1-3H3
InChIKeyVNVUGYUFZWDWMB-UHFFFAOYSA-N
MW485.37 g/mol
LogP4.60
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505195) has the molecular formula C24H22Cl2N4O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
PubChem CID505195
Molecular FormulaC24H22Cl2N4O3
Molecular Weight485.37 g/mol
Exact Mass484.11
IUPAC Name3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCc1cnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)nc1
InChIInChI=1S/C24H22Cl2N4O3/c1-15-12-27-23(28-13-15)21(31)11-22(32)30(14-16-7-8-19(25)20(26)9-16)18-6-4-5-17(10-18)24(33)29(2)3/h4-10,12-13H,11,14H2,1-3H3
InChIKeyVNVUGYUFZWDWMB-UHFFFAOYSA-N
XLogP4.60
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.60
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

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
US10844044, Example 140
CID 146488064
3,4-dichloro-N-(3-{[(4-methyl-2-pyridinyl)amino]carbonyl}phenyl)benzamide
CID 7307107

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 505195) is 3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is Cc1cnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)nc1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is VNVUGYUFZWDWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3/c1-15-12-27-23(28-13-15)21(31)11-22(32)30(14-16-7-8-19(25)20(26)9-16)18-6-4-5-17(10-18)24(33)29(2)3/h4-10,12-13H,11,14H2,1-3H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 485.37 g/mol, XLogP of 4.60, 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-(5-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).