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

C24H19Cl2N5O3 — CID 505189

IUPAC3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(C#N)cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C24H19Cl2N5O3/c1-30(2)24(34)17-8-16(13-27)9-18(11-17)31(14-15-4-5-19(25)20(26)10-15)22(33)12-21(32)23-28-6-3-7-29-23/h3-11H,12,14H2,1-2H3
InChIKeyLCBHNUFRJLSZAW-UHFFFAOYSA-N
MW496.35 g/mol
LogP4.16
Rot. Bonds7

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

3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505189) has the molecular formula C24H19Cl2N5O3 and a molecular weight of 496.35 g/mol. Its IUPAC name is 3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505189
Molecular FormulaC24H19Cl2N5O3
Molecular Weight496.35 g/mol
Exact Mass495.09
IUPAC Name3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(C#N)cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C24H19Cl2N5O3/c1-30(2)24(34)17-8-16(13-27)9-18(11-17)31(14-15-4-5-19(25)20(26)10-15)22(33)12-21(32)23-28-6-3-7-29-23/h3-11H,12,14H2,1-2H3
InChIKeyLCBHNUFRJLSZAW-UHFFFAOYSA-N
XLogP4.16
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 504979
3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 504980
N,N-Dimethyl-3-[(3-oxo-3-pyrimidin-2-yl-propionyl)-(3-trifluoromethyl-benzyl)-amino]-benzamide
CID 505196
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505208
2-chloro-N,N-dimethyl-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505043
3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505158
3-[(3-chloro-2-fluoro-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505159
3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505161
3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethyl-benzamide
CID 505166
5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N,2-trimethyl-benzamide
CID 505167
2-chloro-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505170
3-[(4-amino-3,5-dichloro-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505174

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505189) is 3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(C#N)cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is LCBHNUFRJLSZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O3/c1-30(2)24(34)17-8-16(13-27)9-18(11-17)31(14-15-4-5-19(25)20(26)10-15)22(33)12-21(32)23-28-6-3-7-29-23/h3-11H,12,14H2,1-2H3.
What are the key properties of 3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 496.35 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).