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

C10H14BrN3O — CID 66316570

IUPAC2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCCCCC2)ncc1Br
InChIInChI=1S/C10H14BrN3O/c11-8-7-12-10(13-9(8)15)14-5-3-1-2-4-6-14/h7H,1-6H2,(H,12,13,15)
InChIKeyNFMPMVFUWRZBIB-UHFFFAOYSA-N
MW272.15 g/mol
LogP1.91
Rot. Bonds1

About 2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one

2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one (PubChem CID 66316570) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one
PubChem CID66316570
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCCCCC2)ncc1Br
InChIInChI=1S/C10H14BrN3O/c11-8-7-12-10(13-9(8)15)14-5-3-1-2-4-6-14/h7H,1-6H2,(H,12,13,15)
InChIKeyNFMPMVFUWRZBIB-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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one (CID 66316570) is 2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one is O=c1[nH]c(N2CCCCCC2)ncc1Br.
What is the InChIKey of 2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is NFMPMVFUWRZBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c11-8-7-12-10(13-9(8)15)14-5-3-1-2-4-6-14/h7H,1-6H2,(H,12,13,15).
What are the key properties of 2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one?
2-(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 2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 66316570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).