[2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol

C13H18FN3O — CID 163343399

IUPAC[2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILESOCC12CCCCC1CN(c1ncncc1F)C2
InChIInChI=1S/C13H18FN3O/c14-11-5-15-9-16-12(11)17-6-10-3-1-2-4-13(10,7-17)8-18/h5,9-10,18H,1-4,6-8H2
InChIKeyFNDWKAMCUUYKDV-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.60
Rot. Bonds2

About [2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol

[2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (PubChem CID 163343399) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.

Molecular Properties

Compound Name[2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
PubChem CID163343399
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name[2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILESOCC12CCCCC1CN(c1ncncc1F)C2
InChIInChI=1S/C13H18FN3O/c14-11-5-15-9-16-12(11)17-6-10-3-1-2-4-13(10,7-17)8-18/h5,9-10,18H,1-4,6-8H2
InChIKeyFNDWKAMCUUYKDV-UHFFFAOYSA-N
XLogP1.60
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The IUPAC name of [2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (CID 163343399) is [2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.
What is the SMILES notation for [2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The canonical SMILES for [2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is OCC12CCCCC1CN(c1ncncc1F)C2.
What is the InChIKey of [2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The InChIKey is FNDWKAMCUUYKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c14-11-5-15-9-16-12(11)17-6-10-3-1-2-4-13(10,7-17)8-18/h5,9-10,18H,1-4,6-8H2.
What are the key properties of [2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
[2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol has a molecular weight of 251.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is sourced from PubChem (CID 163343399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).