3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

C11H17N5O — CID 20589797

IUPAC3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(Cc2ncncn2)C1=O
InChIInChI=1S/C11H17N5O/c1-12-9-4-2-3-5-16(11(9)17)6-10-14-7-13-8-15-10/h7-9,12H,2-6H2,1H3
InChIKeyKIXTXKXXZYDZGS-UHFFFAOYSA-N
MW235.29 g/mol
LogP-0.03
Rot. Bonds3

About 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (PubChem CID 20589797) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
PubChem CID20589797
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(Cc2ncncn2)C1=O
InChIInChI=1S/C11H17N5O/c1-12-9-4-2-3-5-16(11(9)17)6-10-14-7-13-8-15-10/h7-9,12H,2-6H2,1H3
InChIKeyKIXTXKXXZYDZGS-UHFFFAOYSA-N
XLogP-0.03
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (CID 20589797) is 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is CNC1CCCCN(Cc2ncncn2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The InChIKey is KIXTXKXXZYDZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-12-9-4-2-3-5-16(11(9)17)6-10-14-7-13-8-15-10/h7-9,12H,2-6H2,1H3.
What are the key properties of 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one has a molecular weight of 235.29 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).