2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one

C13H21N3O — CID 84698907

IUPAC2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1cnc(CC2CCCCCN2)[nH]c1=O
InChIInChI=1S/C13H21N3O/c1-2-10-9-15-12(16-13(10)17)8-11-6-4-3-5-7-14-11/h9,11,14H,2-8H2,1H3,(H,15,16,17)
InChIKeyACYRGNGEKIJKLL-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.41
Rot. Bonds3

About 2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one

2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 84698907) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID84698907
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1cnc(CC2CCCCCN2)[nH]c1=O
InChIInChI=1S/C13H21N3O/c1-2-10-9-15-12(16-13(10)17)8-11-6-4-3-5-7-14-11/h9,11,14H,2-8H2,1H3,(H,15,16,17)
InChIKeyACYRGNGEKIJKLL-UHFFFAOYSA-N
XLogP1.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(ethylamino)propyl]-5-propyl-1H-pyrimidin-6-one
CID 144503930
2-(2-aminopropyl)-5-ethyl-1H-pyrimidin-6-one
CID 84658043
2-(2-aminopropyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 84666368
5-ethyl-2-piperidin-2-yl-1H-pyrimidin-6-one
CID 84675418
2-(azepan-3-yl)-5-methyl-1H-pyrimidin-6-one
CID 84675419
2-(azepan-2-yl)-5-methyl-1H-pyrimidin-6-one
CID 84675420
5-ethyl-2-(pyrrolidin-2-ylmethyl)-1H-pyrimidin-6-one
CID 84675422
5-methyl-2-(piperidin-2-ylmethyl)-1H-pyrimidin-6-one
CID 84675424
2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one
CID 84675426
2-(azepan-3-yl)-5-ethyl-1H-pyrimidin-6-one
CID 84686954
2-(azepan-2-yl)-5-ethyl-1H-pyrimidin-6-one
CID 84686955
5-propan-2-yl-2-(pyrrolidin-2-ylmethyl)-1H-pyrimidin-6-one
CID 84686957

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one (CID 84698907) is 2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one is CCc1cnc(CC2CCCCCN2)[nH]c1=O.
What is the InChIKey of 2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is ACYRGNGEKIJKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-10-9-15-12(16-13(10)17)8-11-6-4-3-5-7-14-11/h9,11,14H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one?
2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 235.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 84698907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).