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

C25H25ClN4O4 — CID 505207

IUPAC3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCCOc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C25H25ClN4O4/c1-4-34-22-10-9-17(13-20(22)26)16-30(19-8-5-7-18(14-19)25(33)29(2)3)23(32)15-21(31)24-27-11-6-12-28-24/h5-14H,4,15-16H2,1-3H3
InChIKeyZGJBDVCJHIBUOI-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.04
Rot. Bonds9

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

3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505207) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is 3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505207
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCCOc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C25H25ClN4O4/c1-4-34-22-10-9-17(13-20(22)26)16-30(19-8-5-7-18(14-19)25(33)29(2)3)23(32)15-21(31)24-27-11-6-12-28-24/h5-14H,4,15-16H2,1-3H3
InChIKeyZGJBDVCJHIBUOI-UHFFFAOYSA-N
XLogP4.04
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.04
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-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53372206
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
3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53372478
3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 67354417
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
6-(3-Chlorobenzoyl)-2-(4-methoxyphenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine
CID 53146948
2-(3-Chloro-4-methoxyphenyl)-1-{2-phenyl-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-6-YL}ethan-1-one
CID 53147111
3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505158
3-[(3-chloro-4-hydroxy-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505175

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505207) is 3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CCOc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is ZGJBDVCJHIBUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-4-34-22-10-9-17(13-20(22)26)16-30(19-8-5-7-18(14-19)25(33)29(2)3)23(32)15-21(31)24-27-11-6-12-28-24/h5-14H,4,15-16H2,1-3H3.
What are the key properties of 3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 480.95 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-ethoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).