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

C12H19N5O — CID 20590033

IUPAC5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1CC(C)CCN(Cc2ncncn2)C1=O
InChIInChI=1S/C12H19N5O/c1-9-3-4-17(12(18)10(5-9)13-2)6-11-15-7-14-8-16-11/h7-10,13H,3-6H2,1-2H3
InChIKeyUWDNJPZUUPVCKC-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.22
Rot. Bonds3

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

5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (PubChem CID 20590033) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
PubChem CID20590033
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1CC(C)CCN(Cc2ncncn2)C1=O
InChIInChI=1S/C12H19N5O/c1-9-3-4-17(12(18)10(5-9)13-2)6-11-15-7-14-8-16-11/h7-10,13H,3-6H2,1-2H3
InChIKeyUWDNJPZUUPVCKC-UHFFFAOYSA-N
XLogP0.22
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-N-(1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylbutyl)-4-methylpentanamide
CID 597304
3-(Methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20589797
5-(Methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
CID 20589838
4,4-Dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20589892
4-Methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20589940
5,5-Dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20589990
6,6-Dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20590082
6-Methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20590123
7,7-Dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20590217
7-Methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20590259
4-Methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 21366195
3-(Methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554932

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The IUPAC name of 5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (CID 20590033) is 5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The canonical SMILES for 5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is CNC1CC(C)CCN(Cc2ncncn2)C1=O.
What is the InChIKey of 5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The InChIKey is UWDNJPZUUPVCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-9-3-4-17(12(18)10(5-9)13-2)6-11-15-7-14-8-16-11/h7-10,13H,3-6H2,1-2H3.
What are the key properties of 5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one has a molecular weight of 249.32 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20590033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).