3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid

C19H17N3O2 — CID 118307602

IUPAC3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H17N3O2/c1-12-8-16(14-4-3-5-15(10-14)18(23)24)11-17(9-12)22-19-20-7-6-13(2)21-19/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyXEAYBYVELXHHML-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.20
Rot. Bonds4

About 3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid

3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid (PubChem CID 118307602) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid
PubChem CID118307602
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H17N3O2/c1-12-8-16(14-4-3-5-15(10-14)18(23)24)11-17(9-12)22-19-20-7-6-13(2)21-19/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyXEAYBYVELXHHML-UHFFFAOYSA-N
XLogP4.20
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid?
The IUPAC name of 3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid (CID 118307602) is 3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid?
The canonical SMILES for 3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C)n2)cc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid?
The InChIKey is XEAYBYVELXHHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-12-8-16(14-4-3-5-15(10-14)18(23)24)11-17(9-12)22-19-20-7-6-13(2)21-19/h3-11H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid?
3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid is sourced from PubChem (CID 118307602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).