2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid

C15H17N3O3 — CID 23647243

IUPAC2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)COc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C15H17N3O3/c1-10(2)9-21-15-16-8-7-13(18-15)17-12-6-4-3-5-11(12)14(19)20/h3-8,10H,9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyAXBAFWZRRWTFJW-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.95
Rot. Bonds6

About 2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid

2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647243) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647243
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)COc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C15H17N3O3/c1-10(2)9-21-15-16-8-7-13(18-15)17-12-6-4-3-5-11(12)14(19)20/h3-8,10H,9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyAXBAFWZRRWTFJW-UHFFFAOYSA-N
XLogP2.95
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid (CID 23647243) is 2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid is CC(C)COc1nccc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is AXBAFWZRRWTFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(2)9-21-15-16-8-7-13(18-15)17-12-6-4-3-5-11(12)14(19)20/h3-8,10H,9H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropoxy)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).