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

C15H22FN3O — CID 103880394

IUPAC2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCc1ncnc(N2CCC3(O)CCCCC3C2)c1F
InChIInChI=1S/C15H22FN3O/c1-2-12-13(16)14(18-10-17-12)19-8-7-15(20)6-4-3-5-11(15)9-19/h10-11,20H,2-9H2,1H3
InChIKeyXNXZIHSVEMMOBY-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.31
Rot. Bonds2

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

2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 103880394) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID103880394
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCc1ncnc(N2CCC3(O)CCCCC3C2)c1F
InChIInChI=1S/C15H22FN3O/c1-2-12-13(16)14(18-10-17-12)19-8-7-15(20)6-4-3-5-11(15)9-19/h10-11,20H,2-9H2,1H3
InChIKeyXNXZIHSVEMMOBY-UHFFFAOYSA-N
XLogP2.31
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 103880394) is 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCc1ncnc(N2CCC3(O)CCCCC3C2)c1F.
What is the InChIKey of 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is XNXZIHSVEMMOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-2-12-13(16)14(18-10-17-12)19-8-7-15(20)6-4-3-5-11(15)9-19/h10-11,20H,2-9H2,1H3.
What are the key properties of 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 279.36 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 103880394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).