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

C28H26N4O4 — CID 505125

IUPAC4-[[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)cc2)n1
InChIInChI=1S/C28H26N4O4/c1-31(2)28(35)21-10-12-23(13-11-21)32(18-19-8-9-20-6-4-5-7-22(20)16-19)26(34)17-24(33)27-29-15-14-25(30-27)36-3/h4-16H,17-18H2,1-3H3
InChIKeyBSLAVZSOZQOFKP-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.15
Rot. Bonds8

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

4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide (PubChem CID 505125) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide
PubChem CID505125
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name4-[[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)cc2)n1
InChIInChI=1S/C28H26N4O4/c1-31(2)28(35)21-10-12-23(13-11-21)32(18-19-8-9-20-6-4-5-7-22(20)16-19)26(34)17-24(33)27-29-15-14-25(30-27)36-3/h4-16H,17-18H2,1-3H3
InChIKeyBSLAVZSOZQOFKP-UHFFFAOYSA-N
XLogP4.15
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.15
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-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]-N,N-dimethyl-benzamide
CID 505117
2-Chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505124
5-{(3-Chloro-benzyl)-[3-(4-methoxy-pyrimidin-2-yl)-3-oxo-propionyl]-amino}-N,N-dimethyl-isophthalamide
CID 505223
N-isopropyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 504975
N,N-dimethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505002
N-(4-methoxyphenyl)-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505008
N,N-diethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505010
N-[3-(morpholine-4-carbonyl)phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505011
N-benzyl-N-methyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505012
N,N-dimethyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505015
N-methyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N-phenyl-benzamide
CID 505016
N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 505019

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide (CID 505125) is 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 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)cc2)n1.
What is the InChIKey of 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide?
The InChIKey is BSLAVZSOZQOFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-31(2)28(35)21-10-12-23(13-11-21)32(18-19-8-9-20-6-4-5-7-22(20)16-19)26(34)17-24(33)27-29-15-14-25(30-27)36-3/h4-16H,17-18H2,1-3H3.
What are the key properties of 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide?
4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide has a molecular weight of 482.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).