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

C16H19N3O3 — CID 23647241

IUPAC2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid
SMILESCCCCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C16H19N3O3/c1-2-3-6-11-22-16-17-10-9-14(19-16)18-13-8-5-4-7-12(13)15(20)21/h4-5,7-10H,2-3,6,11H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyQOFCYNIGWDGPEN-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.49
Rot. Bonds8

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

2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid (PubChem CID 23647241) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid
PubChem CID23647241
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid
SMILESCCCCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C16H19N3O3/c1-2-3-6-11-22-16-17-10-9-14(19-16)18-13-8-5-4-7-12(13)15(20)21/h4-5,7-10H,2-3,6,11H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyQOFCYNIGWDGPEN-UHFFFAOYSA-N
XLogP3.49
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid (CID 23647241) is 2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid is CCCCCOc1nccc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid?
The InChIKey is QOFCYNIGWDGPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-3-6-11-22-16-17-10-9-14(19-16)18-13-8-5-4-7-12(13)15(20)21/h4-5,7-10H,2-3,6,11H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid?
2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid has a molecular weight of 301.35 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 23647241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).