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

C14H20FN3O — CID 103780237

IUPAC2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1ncnc(N2CCC3(O)CCCCC3C2)c1F
InChIInChI=1S/C14H20FN3O/c1-10-12(15)13(17-9-16-10)18-7-6-14(19)5-3-2-4-11(14)8-18/h9,11,19H,2-8H2,1H3
InChIKeyHEOQXEKOSREPPO-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.06
Rot. Bonds1

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

2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 103780237) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID103780237
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1ncnc(N2CCC3(O)CCCCC3C2)c1F
InChIInChI=1S/C14H20FN3O/c1-10-12(15)13(17-9-16-10)18-7-6-14(19)5-3-2-4-11(14)8-18/h9,11,19H,2-8H2,1H3
InChIKeyHEOQXEKOSREPPO-UHFFFAOYSA-N
XLogP2.06
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

(4aS*,8aS*)-2-(2-amino-6-methylpyrimidin-4-yl)octahydroisoquinolin-4a(2H)-ol
CID 72925787
2-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81098239
2-[[(5-Fluoro-6-methylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 103688475
1-(5-Fluoro-6-methylpyrimidin-4-yl)-4-methylpiperidin-4-ol
CID 103761635
2-(6-Ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103880394
[2-[[(5-Fluoro-6-methylpyrimidin-4-yl)amino]methyl]cyclohexyl]methanol
CID 108151455
2-(6-Fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 113305732
2-[1-(6-Ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol
CID 128980768
trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol
CID 129351377
trans-(1S,2R)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol
CID 129351378
cis-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol
CID 129351379
cis-(1R,2R)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol
CID 129351380

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 103780237) is 2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1ncnc(N2CCC3(O)CCCCC3C2)c1F.
What is the InChIKey of 2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is HEOQXEKOSREPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-10-12(15)13(17-9-16-10)18-7-6-14(19)5-3-2-4-11(14)8-18/h9,11,19H,2-8H2,1H3.
What are the key properties of 2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 265.33 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 103780237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).