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

C28H25ClN4O4 — CID 505117

IUPAC2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(C(=O)N(C)C)c(Cl)c2)n1
InChIInChI=1S/C28H25ClN4O4/c1-32(2)28(36)22-11-10-21(15-23(22)29)33(17-18-8-9-19-6-4-5-7-20(19)14-18)26(35)16-24(34)27-30-13-12-25(31-27)37-3/h4-15H,16-17H2,1-3H3
InChIKeyKABKLESRDABMMO-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.80
Rot. Bonds8

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

2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide (PubChem CID 505117) has the molecular formula C28H25ClN4O4 and a molecular weight of 516.99 g/mol. Its IUPAC name is 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide
PubChem CID505117
Molecular FormulaC28H25ClN4O4
Molecular Weight516.99 g/mol
Exact Mass516.16
IUPAC Name2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(C(=O)N(C)C)c(Cl)c2)n1
InChIInChI=1S/C28H25ClN4O4/c1-32(2)28(36)22-11-10-21(15-23(22)29)33(17-18-8-9-19-6-4-5-7-20(19)14-18)26(35)16-24(34)27-30-13-12-25(31-27)37-3/h4-15H,16-17H2,1-3H3
InChIKeyKABKLESRDABMMO-UHFFFAOYSA-N
XLogP4.80
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.80
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

2-Chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzamide
CID 504984
2-Chloro-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505122
2-Chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505124
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
N,N-dimethyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505015
2-chloro-N,N-dimethyl-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505043
2-methoxy-N,N-dimethyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505073
N,N-diethyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505093
N-methyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N-propyl-benzamide
CID 505094
2-chloro-N,N-dimethyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505109
5-{[3-(4-Methoxy-pyrimidin-2-yl)-3-oxo-propionyl]-naphthalen-2-ylmethyl-amino}-N,N,N',N'-tetramethyl-isophthalamide
CID 505118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide (CID 505117) is 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide is COc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(C(=O)N(C)C)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide?
The InChIKey is KABKLESRDABMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O4/c1-32(2)28(36)22-11-10-21(15-23(22)29)33(17-18-8-9-19-6-4-5-7-20(19)14-18)26(35)16-24(34)27-30-13-12-25(31-27)37-3/h4-15H,16-17H2,1-3H3.
What are the key properties of 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide?
2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide has a molecular weight of 516.99 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).