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

C12H19N3O — CID 84686961

IUPAC2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(CC2CCCCCN2)[nH]c1=O
InChIInChI=1S/C12H19N3O/c1-9-8-14-11(15-12(9)16)7-10-5-3-2-4-6-13-10/h8,10,13H,2-7H2,1H3,(H,14,15,16)
InChIKeyNYPCYWRPUOASPO-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.15
Rot. Bonds2

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

2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one (PubChem CID 84686961) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one
PubChem CID84686961
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(CC2CCCCCN2)[nH]c1=O
InChIInChI=1S/C12H19N3O/c1-9-8-14-11(15-12(9)16)7-10-5-3-2-4-6-13-10/h8,10,13H,2-7H2,1H3,(H,14,15,16)
InChIKeyNYPCYWRPUOASPO-UHFFFAOYSA-N
XLogP1.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminopropyl)-5-methyl-1H-pyrimidin-6-one
CID 84652721
5-methyl-2-(pyrrolidin-2-ylmethyl)-1H-pyrimidin-6-one
CID 84664926
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-4-yl)-5-methyl-1H-pyrimidin-6-one
CID 84675433
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-ethyl-2-(piperidin-2-ylmethyl)-1H-pyrimidin-6-one
CID 84686959
2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one
CID 84686960

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one (CID 84686961) is 2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one is Cc1cnc(CC2CCCCCN2)[nH]c1=O.
What is the InChIKey of 2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one?
The InChIKey is NYPCYWRPUOASPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9-8-14-11(15-12(9)16)7-10-5-3-2-4-6-13-10/h8,10,13H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one?
2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one has a molecular weight of 221.30 g/mol, XLogP of 1.15, 2 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 84686961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).