7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one

C14H22N4O — CID 20590248

IUPAC7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one
SMILESCNC1CCCC(C)(C)N(Cc2ccncn2)C1=O
InChIInChI=1S/C14H22N4O/c1-14(2)7-4-5-12(15-3)13(19)18(14)9-11-6-8-16-10-17-11/h6,8,10,12,15H,4-5,7,9H2,1-3H3
InChIKeyIMGRJXLWPXLZSV-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.36
Rot. Bonds3

About 7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one

7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one (PubChem CID 20590248) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one
PubChem CID20590248
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one
SMILESCNC1CCCC(C)(C)N(Cc2ccncn2)C1=O
InChIInChI=1S/C14H22N4O/c1-14(2)7-4-5-12(15-3)13(19)18(14)9-11-6-8-16-10-17-11/h6,8,10,12,15H,4-5,7,9H2,1-3H3
InChIKeyIMGRJXLWPXLZSV-UHFFFAOYSA-N
XLogP1.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one?
The IUPAC name of 7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one (CID 20590248) is 7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one.
What is the SMILES notation for 7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one?
The canonical SMILES for 7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one is CNC1CCCC(C)(C)N(Cc2ccncn2)C1=O.
What is the InChIKey of 7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one?
The InChIKey is IMGRJXLWPXLZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-14(2)7-4-5-12(15-3)13(19)18(14)9-11-6-8-16-10-17-11/h6,8,10,12,15H,4-5,7,9H2,1-3H3.
What are the key properties of 7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one?
7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one has a molecular weight of 262.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one is sourced from PubChem (CID 20590248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).