4-heptoxy-1H-pyrimidin-6-one

C11H18N2O2 — CID 103240427

IUPAC4-heptoxy-1H-pyrimidin-6-one
SMILESCCCCCCCOc1cc(=O)[nH]cn1
InChIInChI=1S/C11H18N2O2/c1-2-3-4-5-6-7-15-11-8-10(14)12-9-13-11/h8-9H,2-7H2,1H3,(H,12,13,14)
InChIKeyQZWZSJXDPUJXLP-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.12
Rot. Bonds7

About 4-heptoxy-1H-pyrimidin-6-one

4-heptoxy-1H-pyrimidin-6-one (PubChem CID 103240427) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-heptoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-heptoxy-1H-pyrimidin-6-one
PubChem CID103240427
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-heptoxy-1H-pyrimidin-6-one
SMILESCCCCCCCOc1cc(=O)[nH]cn1
InChIInChI=1S/C11H18N2O2/c1-2-3-4-5-6-7-15-11-8-10(14)12-9-13-11/h8-9H,2-7H2,1H3,(H,12,13,14)
InChIKeyQZWZSJXDPUJXLP-UHFFFAOYSA-N
XLogP2.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-heptoxy-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 4-heptoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-heptoxy-1H-pyrimidin-6-one (CID 103240427) is 4-heptoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-heptoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-heptoxy-1H-pyrimidin-6-one is CCCCCCCOc1cc(=O)[nH]cn1.
What is the InChIKey of 4-heptoxy-1H-pyrimidin-6-one?
The InChIKey is QZWZSJXDPUJXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-2-3-4-5-6-7-15-11-8-10(14)12-9-13-11/h8-9H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 4-heptoxy-1H-pyrimidin-6-one?
4-heptoxy-1H-pyrimidin-6-one has a molecular weight of 210.28 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103240427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).