2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one

C12H20N4O — CID 114206216

IUPAC2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cnc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C12H20N4O/c1-13-8-10-9-14-12(15-11(10)17)16-6-4-2-3-5-7-16/h9,13H,2-8H2,1H3,(H,14,15,17)
InChIKeyOBLIXNANPHKEAF-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.87
Rot. Bonds3

About 2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one

2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 114206216) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
PubChem CID114206216
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cnc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C12H20N4O/c1-13-8-10-9-14-12(15-11(10)17)16-6-4-2-3-5-7-16/h9,13H,2-8H2,1H3,(H,14,15,17)
InChIKeyOBLIXNANPHKEAF-UHFFFAOYSA-N
XLogP0.87
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.87
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)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one (CID 114206216) is 2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one is CNCc1cnc(N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is OBLIXNANPHKEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-13-8-10-9-14-12(15-11(10)17)16-6-4-2-3-5-7-16/h9,13H,2-8H2,1H3,(H,14,15,17).
What are the key properties of 2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 236.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114206216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).