2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid

C13H13N3O2 — CID 63653356

IUPAC2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccc(C)c(C(=O)O)c2)ncn1
InChIInChI=1S/C13H13N3O2/c1-8-3-4-10(6-11(8)13(17)18)16-12-5-9(2)14-7-15-12/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyVWQOPHCNKDSVSM-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.54
Rot. Bonds3

About 2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid

2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 63653356) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID63653356
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccc(C)c(C(=O)O)c2)ncn1
InChIInChI=1S/C13H13N3O2/c1-8-3-4-10(6-11(8)13(17)18)16-12-5-9(2)14-7-15-12/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyVWQOPHCNKDSVSM-UHFFFAOYSA-N
XLogP2.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid
CID 61399214
2-methyl-5-[(2-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653352
2-methyl-5-(2,4,6-trimethylanilino)benzoic acid
CID 155290586
5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 142717352
2-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanoic acid
CID 13054264
5-[(4-cyano-6-methyl-2-pyridinyl)amino]-2-methylbenzoic acid
CID 114765404
2-methyl-5-(quinazolin-4-ylamino)benzoic acid
CID 63652827
4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192965
1-N-(6-methylpyrimidin-4-yl)-4-N-(6-phenylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773977
2-methyl-5-(1,3-thiazol-2-ylamino)benzoic acid
CID 63654743
5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 66332455
2-methyl-5-[(1-methylimidazol-2-yl)amino]benzoic acid
CID 55244261

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid (CID 63653356) is 2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid is Cc1cc(Nc2ccc(C)c(C(=O)O)c2)ncn1.
What is the InChIKey of 2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is VWQOPHCNKDSVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-3-4-10(6-11(8)13(17)18)16-12-5-9(2)14-7-15-12/h3-7H,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid?
2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 63653356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).