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

C26H21N3O5 — CID 505098

IUPAC2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESCOc1cc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)ccc1C(=O)O
InChIInChI=1S/C26H21N3O5/c1-34-23-14-20(9-10-21(23)26(32)33)29(24(31)15-22(30)25-27-11-4-12-28-25)16-17-7-8-18-5-2-3-6-19(18)13-17/h2-14H,15-16H2,1H3,(H,32,33)
InChIKeyWTALCGUWRKBDDY-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.14
Rot. Bonds8

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

2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (PubChem CID 505098) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
PubChem CID505098
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESCOc1cc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)ccc1C(=O)O
InChIInChI=1S/C26H21N3O5/c1-34-23-14-20(9-10-21(23)26(32)33)29(24(31)15-22(30)25-27-11-4-12-28-25)16-17-7-8-18-5-2-3-6-19(18)13-17/h2-14H,15-16H2,1H3,(H,32,33)
InChIKeyWTALCGUWRKBDDY-UHFFFAOYSA-N
XLogP4.14
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The IUPAC name of 2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (CID 505098) is 2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The canonical SMILES for 2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is COc1cc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The InChIKey is WTALCGUWRKBDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-34-23-14-20(9-10-21(23)26(32)33)29(24(31)15-22(30)25-27-11-4-12-28-25)16-17-7-8-18-5-2-3-6-19(18)13-17/h2-14H,15-16H2,1H3,(H,32,33).
What are the key properties of 2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid has a molecular weight of 455.47 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 505098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).