5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one

C12H17N5O — CID 20589838

IUPAC5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(Cc2ncncn2)C1=O
InChIInChI=1S/C12H17N5O/c1-13-10-3-8-2-9(8)4-17(12(10)18)5-11-15-6-14-7-16-11/h6-10,13H,2-5H2,1H3
InChIKeyRZTWLWDFMQZGLM-UHFFFAOYSA-N
MW247.30 g/mol
LogP-0.17
Rot. Bonds3

About 5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one

5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 20589838) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
PubChem CID20589838
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(Cc2ncncn2)C1=O
InChIInChI=1S/C12H17N5O/c1-13-10-3-8-2-9(8)4-17(12(10)18)5-11-15-6-14-7-16-11/h6-10,13H,2-5H2,1H3
InChIKeyRZTWLWDFMQZGLM-UHFFFAOYSA-N
XLogP-0.17
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one (CID 20589838) is 5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one is CNC1CC2CC2CN(Cc2ncncn2)C1=O.
What is the InChIKey of 5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is RZTWLWDFMQZGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-13-10-3-8-2-9(8)4-17(12(10)18)5-11-15-6-14-7-16-11/h6-10,13H,2-5H2,1H3.
What are the key properties of 5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 247.30 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 20589838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).