4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one

C10H14BrN3O — CID 136957373

IUPAC4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCCC2)c1Br
InChIInChI=1S/C10H14BrN3O/c11-8-9(12-7-13-10(8)15)14-5-3-1-2-4-6-14/h7H,1-6H2,(H,12,13,15)
InChIKeyGLLXUCHPDFBGQX-UHFFFAOYSA-N
MW272.15 g/mol
LogP1.91
Rot. Bonds1

About 4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one

4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one (PubChem CID 136957373) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is 4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one
PubChem CID136957373
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCCC2)c1Br
InChIInChI=1S/C10H14BrN3O/c11-8-9(12-7-13-10(8)15)14-5-3-1-2-4-6-14/h7H,1-6H2,(H,12,13,15)
InChIKeyGLLXUCHPDFBGQX-UHFFFAOYSA-N
XLogP1.91
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(azepan-1-yl)-5-bromo-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-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one (CID 136957373) is 4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCCCC2)c1Br.
What is the InChIKey of 4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is GLLXUCHPDFBGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c11-8-9(12-7-13-10(8)15)14-5-3-1-2-4-6-14/h7H,1-6H2,(H,12,13,15).
What are the key properties of 4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one?
4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 272.15 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).