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

C11H17N3O2 — CID 63613105

IUPAC2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C11H17N3O2/c1-8-9(15)12-11(13-10(8)16)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H2,12,13,15,16)
InChIKeyCVHQLBWTZAOERA-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.16
Rot. Bonds1

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

2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one (PubChem CID 63613105) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
PubChem CID63613105
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C11H17N3O2/c1-8-9(15)12-11(13-10(8)16)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H2,12,13,15,16)
InChIKeyCVHQLBWTZAOERA-UHFFFAOYSA-N
XLogP1.16
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.16
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)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one (CID 63613105) is 2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one is Cc1c(O)nc(N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The InChIKey is CVHQLBWTZAOERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8-9(15)12-11(13-10(8)16)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H2,12,13,15,16).
What are the key properties of 2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
2-(azepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one has a molecular weight of 223.28 g/mol, XLogP of 1.16, 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)-4-hydroxy-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63613105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).