2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid

C14H15N3O3 — CID 23647240

IUPAC2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid
SMILESCCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C14H15N3O3/c1-2-9-20-14-15-8-7-12(17-14)16-11-6-4-3-5-10(11)13(18)19/h3-8H,2,9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyNZLCVQSIEXQTHO-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.71
Rot. Bonds6

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

2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid (PubChem CID 23647240) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid
PubChem CID23647240
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid
SMILESCCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C14H15N3O3/c1-2-9-20-14-15-8-7-12(17-14)16-11-6-4-3-5-10(11)13(18)19/h3-8H,2,9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyNZLCVQSIEXQTHO-UHFFFAOYSA-N
XLogP2.71
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid (CID 23647240) is 2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid is CCCOc1nccc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid?
The InChIKey is NZLCVQSIEXQTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-9-20-14-15-8-7-12(17-14)16-11-6-4-3-5-10(11)13(18)19/h3-8H,2,9H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid?
2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propoxypyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 23647240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).