3-(4-aminobutyl)-6-methylpyrimidin-4-one

C9H15N3O — CID 61224165

IUPAC3-(4-aminobutyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCN)cn1
InChIInChI=1S/C9H15N3O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5,10H2,1H3
InChIKeyQKRLBISLABBYCN-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.29
Rot. Bonds4

About 3-(4-aminobutyl)-6-methylpyrimidin-4-one

3-(4-aminobutyl)-6-methylpyrimidin-4-one (PubChem CID 61224165) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-(4-aminobutyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-6-methylpyrimidin-4-one
PubChem CID61224165
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-(4-aminobutyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCN)cn1
InChIInChI=1S/C9H15N3O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5,10H2,1H3
InChIKeyQKRLBISLABBYCN-UHFFFAOYSA-N
XLogP0.29
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-aminobutyl)-6-methylpyrimidin-4-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 3-(4-aminobutyl)-6-methylpyrimidin-4-one?
The IUPAC name of 3-(4-aminobutyl)-6-methylpyrimidin-4-one (CID 61224165) is 3-(4-aminobutyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(4-aminobutyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(4-aminobutyl)-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCCCN)cn1.
What is the InChIKey of 3-(4-aminobutyl)-6-methylpyrimidin-4-one?
The InChIKey is QKRLBISLABBYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5,10H2,1H3.
What are the key properties of 3-(4-aminobutyl)-6-methylpyrimidin-4-one?
3-(4-aminobutyl)-6-methylpyrimidin-4-one has a molecular weight of 181.24 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 61224165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).