6-(butylamino)-1H-pyrimidin-2-one

C8H13N3O — CID 23422134

IUPAC6-(butylamino)-1H-pyrimidin-2-one
SMILESCCCCNc1ccnc(=O)[nH]1
InChIInChI=1S/C8H13N3O/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)
InChIKeyKUPBRPHILHFHNK-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.98
Rot. Bonds4

About 6-(butylamino)-1H-pyrimidin-2-one

6-(butylamino)-1H-pyrimidin-2-one (PubChem CID 23422134) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-(butylamino)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(butylamino)-1H-pyrimidin-2-one
PubChem CID23422134
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name6-(butylamino)-1H-pyrimidin-2-one
SMILESCCCCNc1ccnc(=O)[nH]1
InChIInChI=1S/C8H13N3O/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)
InChIKeyKUPBRPHILHFHNK-UHFFFAOYSA-N
XLogP0.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(butylamino)-1H-pyrimidin-2-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 6-(butylamino)-1H-pyrimidin-2-one?
The IUPAC name of 6-(butylamino)-1H-pyrimidin-2-one (CID 23422134) is 6-(butylamino)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(butylamino)-1H-pyrimidin-2-one?
The canonical SMILES for 6-(butylamino)-1H-pyrimidin-2-one is CCCCNc1ccnc(=O)[nH]1.
What is the InChIKey of 6-(butylamino)-1H-pyrimidin-2-one?
The InChIKey is KUPBRPHILHFHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12).
What are the key properties of 6-(butylamino)-1H-pyrimidin-2-one?
6-(butylamino)-1H-pyrimidin-2-one has a molecular weight of 167.21 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-1H-pyrimidin-2-one is sourced from PubChem (CID 23422134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).