3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

C12H17N5O — CID 89340836

IUPAC3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESC=C1CCCN(Cc2ncncn2)C(=O)C1NC
InChIInChI=1S/C12H17N5O/c1-9-4-3-5-17(12(18)11(9)13-2)6-10-15-7-14-8-16-10/h7-8,11,13H,1,3-6H2,2H3
InChIKeyXHUPZWKZKJHWFJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.14
Rot. Bonds3

About 3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (PubChem CID 89340836) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
PubChem CID89340836
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESC=C1CCCN(Cc2ncncn2)C(=O)C1NC
InChIInChI=1S/C12H17N5O/c1-9-4-3-5-17(12(18)11(9)13-2)6-10-15-7-14-8-16-10/h7-8,11,13H,1,3-6H2,2H3
InChIKeyXHUPZWKZKJHWFJ-UHFFFAOYSA-N
XLogP0.14
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 ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (CID 89340836) is 3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is C=C1CCCN(Cc2ncncn2)C(=O)C1NC.
What is the InChIKey of 3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The InChIKey is XHUPZWKZKJHWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-9-4-3-5-17(12(18)11(9)13-2)6-10-15-7-14-8-16-10/h7-8,11,13H,1,3-6H2,2H3.
What are the key properties of 3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one has a molecular weight of 247.30 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 89340836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).