4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride

C13H14ClN3O2 — CID 16876771

IUPAC4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1.Cl
InChIInChI=1S/C13H13N3O2.ClH/c1-8-7-12(15-9(2)14-8)16-11-5-3-10(4-6-11)13(17)18;/h3-7H,1-2H3,(H,17,18)(H,14,15,16);1H
InChIKeyRGSRXDZAIDTTOE-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.96
Rot. Bonds3

About 4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride

4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 16876771) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID16876771
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1.Cl
InChIInChI=1S/C13H13N3O2.ClH/c1-8-7-12(15-9(2)14-8)16-11-5-3-10(4-6-11)13(17)18;/h3-7H,1-2H3,(H,17,18)(H,14,15,16);1H
InChIKeyRGSRXDZAIDTTOE-UHFFFAOYSA-N
XLogP2.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride (CID 16876771) is 4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride is Cc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1.Cl.
What is the InChIKey of 4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is RGSRXDZAIDTTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.ClH/c1-8-7-12(15-9(2)14-8)16-11-5-3-10(4-6-11)13(17)18;/h3-7H,1-2H3,(H,17,18)(H,14,15,16);1H.
What are the key properties of 4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride?
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 279.73 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 16876771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).