2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one

C13H21N3O — CID 114206186

IUPAC2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cnc(C2CCCCCC2)[nH]c1=O
InChIInChI=1S/C13H21N3O/c1-14-8-11-9-15-12(16-13(11)17)10-6-4-2-3-5-7-10/h9-10,14H,2-8H2,1H3,(H,15,16,17)
InChIKeyZIZUPYKRAFBIHL-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.93
Rot. Bonds3

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

2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 114206186) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one
PubChem CID114206186
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cnc(C2CCCCCC2)[nH]c1=O
InChIInChI=1S/C13H21N3O/c1-14-8-11-9-15-12(16-13(11)17)10-6-4-2-3-5-7-10/h9-10,14H,2-8H2,1H3,(H,15,16,17)
InChIKeyZIZUPYKRAFBIHL-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one (CID 114206186) is 2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one is CNCc1cnc(C2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is ZIZUPYKRAFBIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-14-8-11-9-15-12(16-13(11)17)10-6-4-2-3-5-7-10/h9-10,14H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one?
2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 235.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5-(methylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114206186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).