2-amino-4-but-3-enyl-1H-pyrimidin-6-one

C8H11N3O — CID 135708797

IUPAC2-amino-4-but-3-enyl-1H-pyrimidin-6-one
SMILESC=CCCc1cc(=O)[nH]c(N)n1
InChIInChI=1S/C8H11N3O/c1-2-3-4-6-5-7(12)11-8(9)10-6/h2,5H,1,3-4H2,(H3,9,10,11,12)
InChIKeyKOMJJSHAGGNBCM-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.47
Rot. Bonds3

About 2-amino-4-but-3-enyl-1H-pyrimidin-6-one

2-amino-4-but-3-enyl-1H-pyrimidin-6-one (PubChem CID 135708797) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 2-amino-4-but-3-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-but-3-enyl-1H-pyrimidin-6-one
PubChem CID135708797
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name2-amino-4-but-3-enyl-1H-pyrimidin-6-one
SMILESC=CCCc1cc(=O)[nH]c(N)n1
InChIInChI=1S/C8H11N3O/c1-2-3-4-6-5-7(12)11-8(9)10-6/h2,5H,1,3-4H2,(H3,9,10,11,12)
InChIKeyKOMJJSHAGGNBCM-UHFFFAOYSA-N
XLogP0.47
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-but-3-enyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-but-3-enyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-but-3-enyl-1H-pyrimidin-6-one (CID 135708797) is 2-amino-4-but-3-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-but-3-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-but-3-enyl-1H-pyrimidin-6-one is C=CCCc1cc(=O)[nH]c(N)n1.
What is the InChIKey of 2-amino-4-but-3-enyl-1H-pyrimidin-6-one?
The InChIKey is KOMJJSHAGGNBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-2-3-4-6-5-7(12)11-8(9)10-6/h2,5H,1,3-4H2,(H3,9,10,11,12).
What are the key properties of 2-amino-4-but-3-enyl-1H-pyrimidin-6-one?
2-amino-4-but-3-enyl-1H-pyrimidin-6-one has a molecular weight of 165.20 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-but-3-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135708797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).