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

C26H21N3O4 — CID 505050

IUPAC2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESCc1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1C(=O)O
InChIInChI=1S/C26H21N3O4/c1-17-7-10-21(14-22(17)26(32)33)29(24(31)15-23(30)25-27-11-4-12-28-25)16-18-8-9-19-5-2-3-6-20(19)13-18/h2-14H,15-16H2,1H3,(H,32,33)
InChIKeyPBFGZQGDUZEENW-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.44
Rot. Bonds7

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

2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (PubChem CID 505050) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
PubChem CID505050
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESCc1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1C(=O)O
InChIInChI=1S/C26H21N3O4/c1-17-7-10-21(14-22(17)26(32)33)29(24(31)15-23(30)25-27-11-4-12-28-25)16-18-8-9-19-5-2-3-6-20(19)13-18/h2-14H,15-16H2,1H3,(H,32,33)
InChIKeyPBFGZQGDUZEENW-UHFFFAOYSA-N
XLogP4.44
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.44
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

3-{[2-(Phenylamino)pyrimidin-4-yl]amino}naphthalene-2-carboxylic acid
CID 23647267
3-(4-(5-(4-Methoxyphenyl)-4-p-tolylpyrimidine-2-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 54583298
3-[(4-Methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid
CID 164614801
3-(2-Aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
CID 164617139
3-(2-Methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
CID 164628065
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-[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-[3-(2-Methyl-propenyl)-phenyl]-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505013

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The IUPAC name of 2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (CID 505050) is 2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is Cc1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The InChIKey is PBFGZQGDUZEENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-17-7-10-21(14-22(17)26(32)33)29(24(31)15-23(30)25-27-11-4-12-28-25)16-18-8-9-19-5-2-3-6-20(19)13-18/h2-14H,15-16H2,1H3,(H,32,33).
What are the key properties of 2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid has a molecular weight of 439.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 505050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).