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

C10H14BrN3O2 — CID 66286966

IUPAC2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCCCCC2)nc(O)c1Br
InChIInChI=1S/C10H14BrN3O2/c11-7-8(15)12-10(13-9(7)16)14-5-3-1-2-4-6-14/h1-6H2,(H2,12,13,15,16)
InChIKeyMXSQGOGNHOIXIU-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.62
Rot. Bonds1

About 2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one

2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66286966) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66286966
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Name2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCCCCC2)nc(O)c1Br
InChIInChI=1S/C10H14BrN3O2/c11-7-8(15)12-10(13-9(7)16)14-5-3-1-2-4-6-14/h1-6H2,(H2,12,13,15,16)
InChIKeyMXSQGOGNHOIXIU-UHFFFAOYSA-N
XLogP1.62
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 63612083
2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63613105
5-bromo-4-hydroxy-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 66284955
2-(azepan-1-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66286179
5-bromo-2-(diethylamino)-4-hydroxy-1H-pyrimidin-6-one
CID 66286963
5-bromo-4-hydroxy-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 66286967
2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 66316570
2-(azepan-1-yl)-5-bromo-4-methyl-1H-pyrimidin-6-one
CID 136256361
4-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136957373

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one (CID 66286966) is 2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(N2CCCCCC2)nc(O)c1Br.
What is the InChIKey of 2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is MXSQGOGNHOIXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c11-7-8(15)12-10(13-9(7)16)14-5-3-1-2-4-6-14/h1-6H2,(H2,12,13,15,16).
What are the key properties of 2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one?
2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 288.14 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66286966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).