3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

C25H25ClN4O5 — CID 505209

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(OC)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)n1
InChIInChI=1S/C25H25ClN4O5/c1-29(2)25(33)17-6-5-7-18(13-17)30(15-16-8-9-21(34-3)19(26)12-16)23(32)14-20(31)24-27-11-10-22(28-24)35-4/h5-13H,14-15H2,1-4H3
InChIKeyADZNBTJHYDNWLE-UHFFFAOYSA-N
MW496.95 g/mol
LogP3.66
Rot. Bonds9

About 3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505209) has the molecular formula C25H25ClN4O5 and a molecular weight of 496.95 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
PubChem CID505209
Molecular FormulaC25H25ClN4O5
Molecular Weight496.95 g/mol
Exact Mass496.15
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(OC)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)n1
InChIInChI=1S/C25H25ClN4O5/c1-29(2)25(33)17-6-5-7-18(13-17)30(15-16-8-9-21(34-3)19(26)12-16)23(32)14-20(31)24-27-11-10-22(28-24)35-4/h5-13H,14-15H2,1-4H3
InChIKeyADZNBTJHYDNWLE-UHFFFAOYSA-N
XLogP3.66
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 53.66
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-(1-(4-aminopyridin-2-yl)-4-phenylpiperidin-4-yl)-3-chloro-4-methoxybenzamide
CID 44573293
(5-chloro-2-fluorophenyl)[2-(4-methoxyphenyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]methanone
CID 53146959
4-[(3,4-Dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504981
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-(4-Chlorobenzoyl)-2-(4-methoxyphenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine
CID 53146926
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
2-[4-(3-Chlorobenzoyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrido[2,3-b]pyrazin-3-one
CID 134796928
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
3-[(3-chloro-4-methoxy-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505176

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 505209) is 3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is COc1ccnc(C(=O)CC(=O)N(Cc2ccc(OC)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)n1.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is ADZNBTJHYDNWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O5/c1-29(2)25(33)17-6-5-7-18(13-17)30(15-16-8-9-21(34-3)19(26)12-16)23(32)14-20(31)24-27-11-10-22(28-24)35-4/h5-13H,14-15H2,1-4H3.
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 496.95 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).