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

C13H13N3O2 — CID 55163403

IUPAC4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
SMILESCc1cnc(NCc2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C13H13N3O2/c1-9-6-14-13(15-7-9)16-8-10-2-4-11(5-3-10)12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyVISIZKPEGRDBIQ-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.10
Rot. Bonds4

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

4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid (PubChem CID 55163403) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
PubChem CID55163403
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
SMILESCc1cnc(NCc2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C13H13N3O2/c1-9-6-14-13(15-7-9)16-8-10-2-4-11(5-3-10)12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyVISIZKPEGRDBIQ-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

N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
5-methyl-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine
CID 63208033
2,2-dimethyl-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid
CID 115427683
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 122048296
4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid
CID 115974005
4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid
CID 82795240
4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid
CID 62845546
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid
CID 58930596
5-bromo-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
CID 63873584
N-cyclopentyl-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109249542

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid (CID 55163403) is 4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid is Cc1cnc(NCc2ccc(C(=O)O)cc2)nc1.
What is the InChIKey of 4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
The InChIKey is VISIZKPEGRDBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-6-14-13(15-7-9)16-8-10-2-4-11(5-3-10)12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
4-[[(5-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 4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 55163403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).