3-pyrimidin-5-ylbenzoic acid

C11H8N2O2 — CID 4187250

IUPAC3-pyrimidin-5-ylbenzoic acid
SMILESO=C(O)c1cccc(-c2cncnc2)c1
InChIInChI=1S/C11H8N2O2/c14-11(15)9-3-1-2-8(4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)
InChIKeyURQRFVRGUHUTMI-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.84
Rot. Bonds2

About 3-pyrimidin-5-ylbenzoic acid

3-pyrimidin-5-ylbenzoic acid (PubChem CID 4187250) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 3-pyrimidin-5-ylbenzoic acid.

Molecular Properties

Compound Name3-pyrimidin-5-ylbenzoic acid
PubChem CID4187250
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name3-pyrimidin-5-ylbenzoic acid
SMILESO=C(O)c1cccc(-c2cncnc2)c1
InChIInChI=1S/C11H8N2O2/c14-11(15)9-3-1-2-8(4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)
InChIKeyURQRFVRGUHUTMI-UHFFFAOYSA-N
XLogP1.84
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Phenyl-4-pyrimidinecarboxylic acid
CID 12582972
2-Hydroxy-5-(5-pyrimidinyl)benzaldehyde
CID 20100145
4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519
6-(3-Methylphenyl)pyrimidine-4-carboxylic acid
CID 44633929
3-[(Pyrimidin-2-yl)amino]benzoic acid
CID 16228585
4-(Pyrimidin-2-yl)benzoic acid
CID 1514324
3-(Pyrimidin-2-yl)benzoic acid
CID 22317373
4-((Pyrimidin-2-yl)amino)benzoic acid
CID 26343175
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-[6-Amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid
CID 162647383
4-(6-Amino-5-phenyl-3-pyridinyl)benzoic acid
CID 162669494
4-(2-Aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164612452

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-5-ylbenzoic acid?
The IUPAC name of 3-pyrimidin-5-ylbenzoic acid (CID 4187250) is 3-pyrimidin-5-ylbenzoic acid.
What is the SMILES notation for 3-pyrimidin-5-ylbenzoic acid?
The canonical SMILES for 3-pyrimidin-5-ylbenzoic acid is O=C(O)c1cccc(-c2cncnc2)c1.
What is the InChIKey of 3-pyrimidin-5-ylbenzoic acid?
The InChIKey is URQRFVRGUHUTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c14-11(15)9-3-1-2-8(4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15).
What are the key properties of 3-pyrimidin-5-ylbenzoic acid?
3-pyrimidin-5-ylbenzoic acid has a molecular weight of 200.20 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-5-ylbenzoic acid is sourced from PubChem (CID 4187250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).