2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide

C13H20N4O — CID 90219956

IUPAC2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide
SMILESCc1ncc(C(C(N)=O)N2CCCCCC2)cn1
InChIInChI=1S/C13H20N4O/c1-10-15-8-11(9-16-10)12(13(14)18)17-6-4-2-3-5-7-17/h8-9,12H,2-7H2,1H3,(H2,14,18)
InChIKeyPITUQZVEYMZZEI-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.19
Rot. Bonds3

About 2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide

2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide (PubChem CID 90219956) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide
PubChem CID90219956
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide
SMILESCc1ncc(C(C(N)=O)N2CCCCCC2)cn1
InChIInChI=1S/C13H20N4O/c1-10-15-8-11(9-16-10)12(13(14)18)17-6-4-2-3-5-7-17/h8-9,12H,2-7H2,1H3,(H2,14,18)
InChIKeyPITUQZVEYMZZEI-UHFFFAOYSA-N
XLogP1.19
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide (CID 90219956) is 2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide is Cc1ncc(C(C(N)=O)N2CCCCCC2)cn1.
What is the InChIKey of 2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide?
The InChIKey is PITUQZVEYMZZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-15-8-11(9-16-10)12(13(14)18)17-6-4-2-3-5-7-17/h8-9,12H,2-7H2,1H3,(H2,14,18).
What are the key properties of 2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide?
2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide has a molecular weight of 248.33 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(2-methylpyrimidin-5-yl)acetamide is sourced from PubChem (CID 90219956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).