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

C25H19N3O4 — CID 504974

IUPAC3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C25H19N3O4/c29-22(24-26-11-4-12-27-24)15-23(30)28(21-8-3-7-20(14-21)25(31)32)16-17-9-10-18-5-1-2-6-19(18)13-17/h1-14H,15-16H2,(H,31,32)
InChIKeyAHNDSLYYKNNKAA-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.13
Rot. Bonds7

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

3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (PubChem CID 504974) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
PubChem CID504974
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Name3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C25H19N3O4/c29-22(24-26-11-4-12-27-24)15-23(30)28(21-8-3-7-20(14-21)25(31)32)16-17-9-10-18-5-1-2-6-19(18)13-17/h1-14H,15-16H2,(H,31,32)
InChIKeyAHNDSLYYKNNKAA-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

3-{[2-(Phenylamino)pyrimidin-4-yl]amino}naphthalene-2-carboxylic acid
CID 23647267
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
2-Cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 164628393
N-isopropyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 504975
N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 504994
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 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The IUPAC name of 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (CID 504974) is 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The canonical SMILES for 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is O=C(O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The InChIKey is AHNDSLYYKNNKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c29-22(24-26-11-4-12-27-24)15-23(30)28(21-8-3-7-20(14-21)25(31)32)16-17-9-10-18-5-1-2-6-19(18)13-17/h1-14H,15-16H2,(H,31,32).
What are the key properties of 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
3-[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 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 504974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).