2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C12H17FN4 — CID 104606424

IUPAC2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESNC1CCCC2CN(c3ncc(F)cn3)CC12
InChIInChI=1S/C12H17FN4/c13-9-4-15-12(16-5-9)17-6-8-2-1-3-11(14)10(8)7-17/h4-5,8,10-11H,1-3,6-7,14H2
InChIKeyVEBXIFXXJLHWGE-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.18
Rot. Bonds1

About 2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 104606424) has the molecular formula C12H17FN4 and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID104606424
Molecular FormulaC12H17FN4
Molecular Weight236.29 g/mol
Exact Mass236.14
IUPAC Name2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESNC1CCCC2CN(c3ncc(F)cn3)CC12
InChIInChI=1S/C12H17FN4/c13-9-4-15-12(16-5-9)17-6-8-2-1-3-11(14)10(8)7-17/h4-5,8,10-11H,1-3,6-7,14H2
InChIKeyVEBXIFXXJLHWGE-UHFFFAOYSA-N
XLogP1.18
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 104606424) is 2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is NC1CCCC2CN(c3ncc(F)cn3)CC12.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is VEBXIFXXJLHWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4/c13-9-4-15-12(16-5-9)17-6-8-2-1-3-11(14)10(8)7-17/h4-5,8,10-11H,1-3,6-7,14H2.
What are the key properties of 2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 236.29 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 104606424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).