3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide

C25H22ClN5O4 — CID 505217

IUPAC3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2)c2cc(C#N)cc(C(=O)N(C)C)c2)n1
InChIInChI=1S/C25H22ClN5O4/c1-30(2)25(34)18-9-17(14-27)11-20(12-18)31(15-16-5-4-6-19(26)10-16)23(33)13-21(32)24-28-8-7-22(29-24)35-3/h4-12H,13,15H2,1-3H3
InChIKeyQPKINCSFLPHHDS-UHFFFAOYSA-N
MW491.94 g/mol
LogP3.52
Rot. Bonds8

About 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide

3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide (PubChem CID 505217) has the molecular formula C25H22ClN5O4 and a molecular weight of 491.94 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide
PubChem CID505217
Molecular FormulaC25H22ClN5O4
Molecular Weight491.94 g/mol
Exact Mass491.14
IUPAC Name3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2)c2cc(C#N)cc(C(=O)N(C)C)c2)n1
InChIInChI=1S/C25H22ClN5O4/c1-30(2)25(34)18-9-17(14-27)11-20(12-18)31(15-16-5-4-6-19(26)10-16)23(33)13-21(32)24-28-8-7-22(29-24)35-3/h4-12H,13,15H2,1-3H3
InChIKeyQPKINCSFLPHHDS-UHFFFAOYSA-N
XLogP3.52
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-propanamide
CID 504982
2-Chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzamide
CID 504984
2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]-N,N-dimethyl-benzamide
CID 505117
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505208
3-[(3-chloro-4-methoxy-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505209
3-[(4-amino-3,5-dichloro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505221
5-{(3-Chloro-benzyl)-[3-(4-methoxy-pyrimidin-2-yl)-3-oxo-propionyl]-amino}-N,N-dimethyl-isophthalamide
CID 505223
5-{[3-(4-Methoxy-pyrimidin-2-yl)-3-oxo-propionyl]-naphthalen-2-ylmethyl-amino}-N,N,N',N'-tetramethyl-isophthalamide
CID 505118
3-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]-N,N-dimethyl-benzamide
CID 505119
2-Chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzamide
CID 505120
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide (CID 505217) is 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide is COc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2)c2cc(C#N)cc(C(=O)N(C)C)c2)n1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide?
The InChIKey is QPKINCSFLPHHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4/c1-30(2)25(34)18-9-17(14-27)11-20(12-18)31(15-16-5-4-6-19(26)10-16)23(33)13-21(32)24-28-8-7-22(29-24)35-3/h4-12H,13,15H2,1-3H3.
What are the key properties of 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide?
3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide has a molecular weight of 491.94 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide is sourced from PubChem (CID 505217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).