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

C13H21N3O2 — CID 55216631

IUPAC2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C13H21N3O2/c1-2-7-10-11(17)14-13(15-12(10)18)16-8-5-3-4-6-9-16/h2-9H2,1H3,(H2,14,15,17,18)
InChIKeyYUISTOSYILVKDM-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.81
Rot. Bonds3

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

2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one (PubChem CID 55216631) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
PubChem CID55216631
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C13H21N3O2/c1-2-7-10-11(17)14-13(15-12(10)18)16-8-5-3-4-6-9-16/h2-9H2,1H3,(H2,14,15,17,18)
InChIKeyYUISTOSYILVKDM-UHFFFAOYSA-N
XLogP1.81
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(azepan-1-yl)-4-hydroxy-5-propyl-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 2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one (CID 55216631) is 2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one is CCCc1c(O)nc(N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The InChIKey is YUISTOSYILVKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-7-10-11(17)14-13(15-12(10)18)16-8-5-3-4-6-9-16/h2-9H2,1H3,(H2,14,15,17,18).
What are the key properties of 2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.81, 3 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-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 55216631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).