2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one

C12H19N3O — CID 84686960

IUPAC2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(CC2CCCCNC2)[nH]c1=O
InChIInChI=1S/C12H19N3O/c1-9-7-14-11(15-12(9)16)6-10-4-2-3-5-13-8-10/h7,10,13H,2-6,8H2,1H3,(H,14,15,16)
InChIKeyBWUNXBQLGYQVCN-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.01
Rot. Bonds2

About 2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one

2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one (PubChem CID 84686960) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one
PubChem CID84686960
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(CC2CCCCNC2)[nH]c1=O
InChIInChI=1S/C12H19N3O/c1-9-7-14-11(15-12(9)16)6-10-4-2-3-5-13-8-10/h7,10,13H,2-6,8H2,1H3,(H,14,15,16)
InChIKeyBWUNXBQLGYQVCN-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-5-methyl-1H-pyrimidin-6-one
CID 59473971
5-ethyl-2-hexan-3-yl-1H-pyrimidin-6-one
CID 177910407
2-Cyclohexyl-5-ethylpyrimidin-4(3H)-one
CID 12342969
2-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 59304402
5-(aminomethyl)-2-cyclopentyl-1H-pyrimidin-6-one
CID 82505089
5-(aminomethyl)-2-cyclohexyl-1H-pyrimidin-6-one
CID 82507340
5-(2-aminoethyl)-2-cyclohexyl-1H-pyrimidin-6-one
CID 83852403
2-cyclopentyl-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 84120060
2-cyclopentyl-5-[2-(methylamino)ethyl]-1H-pyrimidin-6-one
CID 84130399
2-cyclohexyl-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 84130400
2-cyclohexyl-5-[2-(methylamino)ethyl]-1H-pyrimidin-6-one
CID 84146202
5-methyl-2-piperidin-3-yl-1H-pyrimidin-6-one
CID 84664921

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one (CID 84686960) is 2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one is Cc1cnc(CC2CCCCNC2)[nH]c1=O.
What is the InChIKey of 2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one?
The InChIKey is BWUNXBQLGYQVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9-7-14-11(15-12(9)16)6-10-4-2-3-5-13-8-10/h7,10,13H,2-6,8H2,1H3,(H,14,15,16).
What are the key properties of 2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one?
2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one has a molecular weight of 221.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-3-ylmethyl)-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 84686960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).