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

C11H17N3O — CID 84675426

IUPAC2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(CC2CCCCCN2)[nH]1
InChIInChI=1S/C11H17N3O/c15-11-5-7-13-10(14-11)8-9-4-2-1-3-6-12-9/h5,7,9,12H,1-4,6,8H2,(H,13,14,15)
InChIKeySJPWIIXSUKZEMB-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.84
Rot. Bonds2

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

2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 84675426) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID84675426
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(CC2CCCCCN2)[nH]1
InChIInChI=1S/C11H17N3O/c15-11-5-7-13-10(14-11)8-9-4-2-1-3-6-12-9/h5,7,9,12H,1-4,6,8H2,(H,13,14,15)
InChIKeySJPWIIXSUKZEMB-UHFFFAOYSA-N
XLogP0.84
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-aminoazepan-2-yl)-1H-pyrimidin-6-one
CID 70489863
2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one
CID 139830068
2-(2-Aminobutyl)-3,4-dihydropyrimidin-4-one
CID 63362862
2-(azepan-3-yl)-1H-pyrimidin-6-one
CID 84664923
2-(azepan-2-yl)-1H-pyrimidin-6-one
CID 84664924
2-(azepan-4-yl)-1H-pyrimidin-6-one
CID 84664930
2-(azepan-3-ylmethyl)-1H-pyrimidin-6-one
CID 84675425
2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one
CID 84675429
2-(azepan-2-ylmethyl)-5-methyl-1H-pyrimidin-6-one
CID 84686961
2-(azepan-2-ylmethyl)-5-ethyl-1H-pyrimidin-6-one
CID 84698907
2-(azepan-2-ylmethyl)-4-methyl-1H-pyrimidin-6-one
CID 136314497
4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136850101

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one (CID 84675426) is 2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one is O=c1ccnc(CC2CCCCCN2)[nH]1.
What is the InChIKey of 2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is SJPWIIXSUKZEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c15-11-5-7-13-10(14-11)8-9-4-2-1-3-6-12-9/h5,7,9,12H,1-4,6,8H2,(H,13,14,15).
What are the key properties of 2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one?
2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 207.28 g/mol, XLogP of 0.84, 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)-1H-pyrimidin-6-one is sourced from PubChem (CID 84675426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).