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

C13H21N3O2 — CID 55217406

IUPAC2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C13H21N3O2/c1-9(2)10-11(17)14-13(15-12(10)18)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3,(H2,14,15,17,18)
InChIKeyZDQNLRSEHCNIRF-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.98
Rot. Bonds2

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

2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 55217406) 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-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID55217406
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C13H21N3O2/c1-9(2)10-11(17)14-13(15-12(10)18)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3,(H2,14,15,17,18)
InChIKeyZDQNLRSEHCNIRF-UHFFFAOYSA-N
XLogP1.98
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.98
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-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one (CID 55217406) is 2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(O)nc(N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is ZDQNLRSEHCNIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)10-11(17)14-13(15-12(10)18)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3,(H2,14,15,17,18).
What are the key properties of 2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.98, 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)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 55217406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).