2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C15H23N3O — CID 81102876

IUPAC2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1cc(N2CCC3(O)CCCCC3C2)nc(C)n1
InChIInChI=1S/C15H23N3O/c1-11-9-14(17-12(2)16-11)18-8-7-15(19)6-4-3-5-13(15)10-18/h9,13,19H,3-8,10H2,1-2H3
InChIKeyKZXQQIWCXBKWBI-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.22
Rot. Bonds1

About 2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81102876) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81102876
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1cc(N2CCC3(O)CCCCC3C2)nc(C)n1
InChIInChI=1S/C15H23N3O/c1-11-9-14(17-12(2)16-11)18-8-7-15(19)6-4-3-5-13(15)10-18/h9,13,19H,3-8,10H2,1-2H3
InChIKeyKZXQQIWCXBKWBI-UHFFFAOYSA-N
XLogP2.22
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81102876) is 2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1cc(N2CCC3(O)CCCCC3C2)nc(C)n1.
What is the InChIKey of 2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is KZXQQIWCXBKWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11-9-14(17-12(2)16-11)18-8-7-15(19)6-4-3-5-13(15)10-18/h9,13,19H,3-8,10H2,1-2H3.
What are the key properties of 2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 261.37 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81102876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).