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

C25H18ClN3O4 — CID 505123

IUPAC2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(C(=O)O)c(Cl)c1)c1ncccn1
InChIInChI=1S/C25H18ClN3O4/c26-21-13-19(8-9-20(21)25(32)33)29(23(31)14-22(30)24-27-10-3-11-28-24)15-16-6-7-17-4-1-2-5-18(17)12-16/h1-13H,14-15H2,(H,32,33)
InChIKeyNKDCUCWCHUBQME-UHFFFAOYSA-N
MW459.89 g/mol
LogP4.79
Rot. Bonds7

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

2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (PubChem CID 505123) has the molecular formula C25H18ClN3O4 and a molecular weight of 459.89 g/mol. Its IUPAC name is 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
PubChem CID505123
Molecular FormulaC25H18ClN3O4
Molecular Weight459.89 g/mol
Exact Mass459.10
IUPAC Name2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(C(=O)O)c(Cl)c1)c1ncccn1
InChIInChI=1S/C25H18ClN3O4/c26-21-13-19(8-9-20(21)25(32)33)29(23(31)14-22(30)24-27-10-3-11-28-24)15-16-6-7-17-4-1-2-5-18(17)12-16/h1-13H,14-15H2,(H,32,33)
InChIKeyNKDCUCWCHUBQME-UHFFFAOYSA-N
XLogP4.79
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.79
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-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]-N,N-dimethyl-benzamide
CID 505117
2-Chloro-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505122
2-Chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505124
2-Chloro-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505037
2-chloro-N,N-dimethyl-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505043
4-[2-Naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505045
2-Methyl-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505050
3-(Dimethylcarbamoyl)-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505051
2-chloro-N,N-dimethyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505109
4-[[3-(4-Methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505121
4-[(3,4-Dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505270

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (CID 505123) is 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is O=C(CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(C(=O)O)c(Cl)c1)c1ncccn1.
What is the InChIKey of 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The InChIKey is NKDCUCWCHUBQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4/c26-21-13-19(8-9-20(21)25(32)33)29(23(31)14-22(30)24-27-10-3-11-28-24)15-16-6-7-17-4-1-2-5-18(17)12-16/h1-13H,14-15H2,(H,32,33).
What are the key properties of 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid has a molecular weight of 459.89 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 505123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).