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

C12H19N3O2 — CID 63613454

IUPAC2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C12H19N3O2/c1-2-9-10(16)13-12(14-11(9)17)15-7-5-3-4-6-8-15/h2-8H2,1H3,(H2,13,14,16,17)
InChIKeyXZWFXTFCMMZZQK-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.42
Rot. Bonds2

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

2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 63613454) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID63613454
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C12H19N3O2/c1-2-9-10(16)13-12(14-11(9)17)15-7-5-3-4-6-8-15/h2-8H2,1H3,(H2,13,14,16,17)
InChIKeyXZWFXTFCMMZZQK-UHFFFAOYSA-N
XLogP1.42
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (CID 63613454) is 2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is CCc1c(O)nc(N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is XZWFXTFCMMZZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-9-10(16)13-12(14-11(9)17)15-7-5-3-4-6-8-15/h2-8H2,1H3,(H2,13,14,16,17).
What are the key properties of 2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 237.30 g/mol, XLogP of 1.42, 2 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-ethyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 63613454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).