3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid

C12H12N4O2 — CID 618522

IUPAC3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(N)n1
InChIInChI=1S/C12H12N4O2/c1-7-5-10(16-12(13)14-7)15-9-4-2-3-8(6-9)11(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16)
InChIKeyHCPGPSZEYQXQGQ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.81
Rot. Bonds3

About 3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid

3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 618522) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID618522
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(N)n1
InChIInChI=1S/C12H12N4O2/c1-7-5-10(16-12(13)14-7)15-9-4-2-3-8(6-9)11(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16)
InChIKeyHCPGPSZEYQXQGQ-UHFFFAOYSA-N
XLogP1.81
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid (CID 618522) is 3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid is Cc1cc(Nc2cccc(C(=O)O)c2)nc(N)n1.
What is the InChIKey of 3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is HCPGPSZEYQXQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-7-5-10(16-12(13)14-7)15-9-4-2-3-8(6-9)11(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16).
What are the key properties of 3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid?
3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 618522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).