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

C15H18N4O2 — CID 23647246

IUPAC2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESCCCCNc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C15H18N4O2/c1-2-3-9-16-15-17-10-8-13(19-15)18-12-7-5-4-6-11(12)14(20)21/h4-8,10H,2-3,9H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyFSZJHCURVIQYSG-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.13
Rot. Bonds7

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

2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647246) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647246
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESCCCCNc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C15H18N4O2/c1-2-3-9-16-15-17-10-8-13(19-15)18-12-7-5-4-6-11(12)14(20)21/h4-8,10H,2-3,9H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyFSZJHCURVIQYSG-UHFFFAOYSA-N
XLogP3.13
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.13
H-Bond Donors ≤ 53
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-(butylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid (CID 23647246) is 2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid is CCCCNc1nccc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is FSZJHCURVIQYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-2-3-9-16-15-17-10-8-13(19-15)18-12-7-5-4-6-11(12)14(20)21/h4-8,10H,2-3,9H2,1H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 286.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).