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

C24H23ClN4O4 — CID 505176

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCOc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C24H23ClN4O4/c1-28(2)24(32)17-6-4-7-18(13-17)29(15-16-8-9-21(33-3)19(25)12-16)22(31)14-20(30)23-26-10-5-11-27-23/h4-13H,14-15H2,1-3H3
InChIKeyRJVRDBHEYDXJRZ-UHFFFAOYSA-N
MW466.93 g/mol
LogP3.65
Rot. Bonds8

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

3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505176) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505176
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCOc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C24H23ClN4O4/c1-28(2)24(32)17-6-4-7-18(13-17)29(15-16-8-9-21(33-3)19(25)12-16)22(31)14-20(30)23-26-10-5-11-27-23/h4-13H,14-15H2,1-3H3
InChIKeyRJVRDBHEYDXJRZ-UHFFFAOYSA-N
XLogP3.65
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.65
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

N-(1-(4-aminopyridin-2-yl)-4-phenylpiperidin-4-yl)-3-chloro-4-methoxybenzamide
CID 44573293
3-chloro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134798732
3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53372342
(5-chloro-2-fluorophenyl)[2-(4-methoxyphenyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]methanone
CID 53146959
2-(3-chloro-4-methoxyphenyl)-N-[2-(3-pyridyl)-5-pyrimidinyl]acetamide
CID 87050798
(3-Chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 134799984
4-[(3,4-Dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504981
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
2-(2-Chlorophenyl)-1-{3-[2-(4-methoxyphenyl)pyrimidin-4-YL]piperidin-1-YL}ethan-1-one
CID 50842572
6-(4-Chlorobenzoyl)-2-(4-methoxyphenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine
CID 53146926

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505176) is 3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is COc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is RJVRDBHEYDXJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-28(2)24(32)17-6-4-7-18(13-17)29(15-16-8-9-21(33-3)19(25)12-16)22(31)14-20(30)23-26-10-5-11-27-23/h4-13H,14-15H2,1-3H3.
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 466.93 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).