2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid

C14H15N3O2 — CID 1188133

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2nc(C)cc(C)n2)c(C(=O)O)c1
InChIInChI=1S/C14H15N3O2/c1-8-4-5-12(11(6-8)13(18)19)17-14-15-9(2)7-10(3)16-14/h4-7H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyIYARHORIXYQXHL-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.84
Rot. Bonds3

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid

2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid (PubChem CID 1188133) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid
PubChem CID1188133
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2nc(C)cc(C)n2)c(C(=O)O)c1
InChIInChI=1S/C14H15N3O2/c1-8-4-5-12(11(6-8)13(18)19)17-14-15-9(2)7-10(3)16-14/h4-7H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyIYARHORIXYQXHL-UHFFFAOYSA-N
XLogP2.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid (CID 1188133) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid is Cc1ccc(Nc2nc(C)cc(C)n2)c(C(=O)O)c1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid?
The InChIKey is IYARHORIXYQXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-8-4-5-12(11(6-8)13(18)19)17-14-15-9(2)7-10(3)16-14/h4-7H,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid?
2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 1188133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).