4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine

C14H22N4O — CID 82747186

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine
SMILESCCOc1ncnc(N2CCC3CCCCC32)c1N
InChIInChI=1S/C14H22N4O/c1-2-19-14-12(15)13(16-9-17-14)18-8-7-10-5-3-4-6-11(10)18/h9-11H,2-8,15H2,1H3
InChIKeyVTFZQBGIEIBKPZ-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.23
Rot. Bonds3

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine (PubChem CID 82747186) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine
PubChem CID82747186
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine
SMILESCCOc1ncnc(N2CCC3CCCCC32)c1N
InChIInChI=1S/C14H22N4O/c1-2-19-14-12(15)13(16-9-17-14)18-8-7-10-5-3-4-6-11(10)18/h9-11H,2-8,15H2,1H3
InChIKeyVTFZQBGIEIBKPZ-UHFFFAOYSA-N
XLogP2.23
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine (CID 82747186) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine is CCOc1ncnc(N2CCC3CCCCC32)c1N.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine?
The InChIKey is VTFZQBGIEIBKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-2-19-14-12(15)13(16-9-17-14)18-8-7-10-5-3-4-6-11(10)18/h9-11H,2-8,15H2,1H3.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine has a molecular weight of 262.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine is sourced from PubChem (CID 82747186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).