3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid

C17H13N3O2 — CID 174517025

IUPAC3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid
SMILESNc1cnc(-c2ccccc2)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C17H13N3O2/c18-14-10-19-16(11-5-2-1-3-6-11)20-15(14)12-7-4-8-13(9-12)17(21)22/h1-10H,18H2,(H,21,22)
InChIKeyZMROXWUXDDKISW-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.09
Rot. Bonds3

About 3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid

3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid (PubChem CID 174517025) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid
PubChem CID174517025
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid
SMILESNc1cnc(-c2ccccc2)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C17H13N3O2/c18-14-10-19-16(11-5-2-1-3-6-11)20-15(14)12-7-4-8-13(9-12)17(21)22/h1-10H,18H2,(H,21,22)
InChIKeyZMROXWUXDDKISW-UHFFFAOYSA-N
XLogP3.09
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid?
The IUPAC name of 3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid (CID 174517025) is 3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid?
The canonical SMILES for 3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid is Nc1cnc(-c2ccccc2)nc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid?
The InChIKey is ZMROXWUXDDKISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c18-14-10-19-16(11-5-2-1-3-6-11)20-15(14)12-7-4-8-13(9-12)17(21)22/h1-10H,18H2,(H,21,22).
What are the key properties of 3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid?
3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 174517025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).