4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid

C11H14N6O2 — CID 122058549

IUPAC4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
SMILESNc1c(NCCCC(=O)O)ncnc1-n1cccn1
InChIInChI=1S/C11H14N6O2/c12-9-10(13-4-1-3-8(18)19)14-7-15-11(9)17-6-2-5-16-17/h2,5-7H,1,3-4,12H2,(H,18,19)(H,13,14,15)
InChIKeyBWPFHJVXPWZVJV-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.52
Rot. Bonds6

About 4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid

4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 122058549) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
PubChem CID122058549
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
SMILESNc1c(NCCCC(=O)O)ncnc1-n1cccn1
InChIInChI=1S/C11H14N6O2/c12-9-10(13-4-1-3-8(18)19)14-7-15-11(9)17-6-2-5-16-17/h2,5-7H,1,3-4,12H2,(H,18,19)(H,13,14,15)
InChIKeyBWPFHJVXPWZVJV-UHFFFAOYSA-N
XLogP0.52
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid (CID 122058549) is 4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid is Nc1c(NCCCC(=O)O)ncnc1-n1cccn1.
What is the InChIKey of 4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?
The InChIKey is BWPFHJVXPWZVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c12-9-10(13-4-1-3-8(18)19)14-7-15-11(9)17-6-2-5-16-17/h2,5-7H,1,3-4,12H2,(H,18,19)(H,13,14,15).
What are the key properties of 4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?
4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 122058549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).