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

C13H21N5O — CID 20589990

IUPAC5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1CC(C)(C)CCN(Cc2ncncn2)C1=O
InChIInChI=1S/C13H21N5O/c1-13(2)4-5-18(12(19)10(6-13)14-3)7-11-16-8-15-9-17-11/h8-10,14H,4-7H2,1-3H3
InChIKeyPIPCIQXWMVQTMT-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.61
Rot. Bonds3

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

5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (PubChem CID 20589990) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
PubChem CID20589990
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1CC(C)(C)CCN(Cc2ncncn2)C1=O
InChIInChI=1S/C13H21N5O/c1-13(2)4-5-18(12(19)10(6-13)14-3)7-11-16-8-15-9-17-11/h8-10,14H,4-7H2,1-3H3
InChIKeyPIPCIQXWMVQTMT-UHFFFAOYSA-N
XLogP0.61
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The IUPAC name of 5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (CID 20589990) is 5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The canonical SMILES for 5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is CNC1CC(C)(C)CCN(Cc2ncncn2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The InChIKey is PIPCIQXWMVQTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-13(2)4-5-18(12(19)10(6-13)14-3)7-11-16-8-15-9-17-11/h8-10,14H,4-7H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).