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

C13H13N3O2 — CID 55154185

IUPAC3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid
SMILESCc1ccnc(NCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H13N3O2/c1-9-5-6-14-13(16-9)15-8-10-3-2-4-11(7-10)12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyMDJFNGBAXBUZFB-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.10
Rot. Bonds4

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

3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid (PubChem CID 55154185) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid
PubChem CID55154185
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid
SMILESCc1ccnc(NCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H13N3O2/c1-9-5-6-14-13(16-9)15-8-10-3-2-4-11(7-10)12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyMDJFNGBAXBUZFB-UHFFFAOYSA-N
XLogP2.10
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Metanixin
CID 10466908
4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
6-Phenyl-4-pyrimidinecarboxylic acid
CID 12582972
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-[(2-Butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 44427133
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
2-(Benzylamino)nicotinic acid
CID 214596
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
2-{[2-(Cyclohexylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647248

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid (CID 55154185) is 3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid is Cc1ccnc(NCc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
The InChIKey is MDJFNGBAXBUZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-5-6-14-13(16-9)15-8-10-3-2-4-11(7-10)12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 55154185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).