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

C25H19N3O4 — CID 505045

IUPAC4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C25H19N3O4/c29-22(24-26-12-3-13-27-24)15-23(30)28(21-10-8-19(9-11-21)25(31)32)16-17-6-7-18-4-1-2-5-20(18)14-17/h1-14H,15-16H2,(H,31,32)
InChIKeyLUWSBZVJSLTGFQ-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.13
Rot. Bonds7

About 4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid

4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (PubChem CID 505045) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
PubChem CID505045
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Name4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C25H19N3O4/c29-22(24-26-12-3-13-27-24)15-23(30)28(21-10-8-19(9-11-21)25(31)32)16-17-6-7-18-4-1-2-5-20(18)14-17/h1-14H,15-16H2,(H,31,32)
InChIKeyLUWSBZVJSLTGFQ-UHFFFAOYSA-N
XLogP4.13
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid;dihydrochloride
CID 137651583
3-[2-Naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 504974
2-Chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505124
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,N-dimethyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505015
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-(2-dimethylaminoethyl)-N-methyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505022
N-(2-hydroxyethyl)-N-methyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505023
N-[3-(1-hydroxyethyl)phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505027
Methyl 2-[methyl-[3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoyl]amino]acetate
CID 505028

Frequently Asked Questions

What is the IUPAC name of 4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The IUPAC name of 4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (CID 505045) is 4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The canonical SMILES for 4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is O=C(O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1.
What is the InChIKey of 4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The InChIKey is LUWSBZVJSLTGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c29-22(24-26-12-3-13-27-24)15-23(30)28(21-10-8-19(9-11-21)25(31)32)16-17-6-7-18-4-1-2-5-20(18)14-17/h1-14H,15-16H2,(H,31,32).
What are the key properties of 4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid has a molecular weight of 425.44 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 505045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).