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

C12H12N4O2 — CID 618348

IUPAC4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1
InChIInChI=1S/C12H12N4O2/c1-7-6-10(16-12(13)14-7)15-9-4-2-8(3-5-9)11(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16)
InChIKeyACABARVIRZLTTK-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.81
Rot. Bonds3

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

4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 618348) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID618348
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1
InChIInChI=1S/C12H12N4O2/c1-7-6-10(16-12(13)14-7)15-9-4-2-8(3-5-9)11(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16)
InChIKeyACABARVIRZLTTK-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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Related Compounds

4-(2-(2,4,6-Triaminopyrimidin-5-yl)diazen-1-yl)benzoic acid
CID 17893
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
Stk008107
CID 694929
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
4-({4-[(2-Bromophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587964
4-({4-[(2-Cyanophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587965

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid (CID 618348) is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid is Cc1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1.
What is the InChIKey of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is ACABARVIRZLTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-7-6-10(16-12(13)14-7)15-9-4-2-8(3-5-9)11(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16).
What are the key properties of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid?
4-[(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 4-[(2-amino-6-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 618348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).