2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile

C12H16N4O — CID 114218412

IUPAC2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile
SMILESCCC1CN(c2nccc(C#N)n2)CCCO1
InChIInChI=1S/C12H16N4O/c1-2-11-9-16(6-3-7-17-11)12-14-5-4-10(8-13)15-12/h4-5,11H,2-3,6-7,9H2,1H3
InChIKeyDOYDZWJXZUIWPC-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.35
Rot. Bonds2

About 2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile

2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile (PubChem CID 114218412) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile
PubChem CID114218412
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile
SMILESCCC1CN(c2nccc(C#N)n2)CCCO1
InChIInChI=1S/C12H16N4O/c1-2-11-9-16(6-3-7-17-11)12-14-5-4-10(8-13)15-12/h4-5,11H,2-3,6-7,9H2,1H3
InChIKeyDOYDZWJXZUIWPC-UHFFFAOYSA-N
XLogP1.35
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile (CID 114218412) is 2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile is CCC1CN(c2nccc(C#N)n2)CCCO1.
What is the InChIKey of 2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile?
The InChIKey is DOYDZWJXZUIWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-11-9-16(6-3-7-17-11)12-14-5-4-10(8-13)15-12/h4-5,11H,2-3,6-7,9H2,1H3.
What are the key properties of 2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile?
2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile has a molecular weight of 232.29 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 114218412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).