3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid

C28H24N4O5 — CID 505051

IUPAC3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESCN(C)C(=O)c1cc(C(=O)O)cc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H24N4O5/c1-31(2)27(35)21-13-22(28(36)37)15-23(14-21)32(25(34)16-24(33)26-29-10-5-11-30-26)17-18-8-9-19-6-3-4-7-20(19)12-18/h3-15H,16-17H2,1-2H3,(H,36,37)
InChIKeyAWCMIIPUGRZGIZ-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.84
Rot. Bonds8

About 3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid

3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (PubChem CID 505051) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
PubChem CID505051
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESCN(C)C(=O)c1cc(C(=O)O)cc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H24N4O5/c1-31(2)27(35)21-13-22(28(36)37)15-23(14-21)32(25(34)16-24(33)26-29-10-5-11-30-26)17-18-8-9-19-6-3-4-7-20(19)12-18/h3-15H,16-17H2,1-2H3,(H,36,37)
InChIKeyAWCMIIPUGRZGIZ-UHFFFAOYSA-N
XLogP3.84
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-Aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
CID 164617139
3-[2-Naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 504974
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,N-diethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505010
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-[3-(1-hydroxy-2-methyl-propyl)phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505018
N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 505019
N-methyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505020
N-butyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505021

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The IUPAC name of 3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (CID 505051) is 3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The canonical SMILES for 3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is CN(C)C(=O)c1cc(C(=O)O)cc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The InChIKey is AWCMIIPUGRZGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-31(2)27(35)21-13-22(28(36)37)15-23(14-21)32(25(34)16-24(33)26-29-10-5-11-30-26)17-18-8-9-19-6-3-4-7-20(19)12-18/h3-15H,16-17H2,1-2H3,(H,36,37).
What are the key properties of 3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid has a molecular weight of 496.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamoyl)-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 505051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).