[(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol

C12H17FN4O — CID 67634175

IUPAC[(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol
SMILESOC[C@H]1CC2CN(c3ncc(F)cn3)CCN2C1
InChIInChI=1S/C12H17FN4O/c13-10-4-14-12(15-5-10)17-2-1-16-6-9(8-18)3-11(16)7-17/h4-5,9,11,18H,1-3,6-8H2/t9-,11?/m0/s1
InChIKeyKREGKYQIUMOXGH-FTNKSUMCSA-N
MW252.29 g/mol
LogP0.12
Rot. Bonds2

About [(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol

[(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol (PubChem CID 67634175) has the molecular formula C12H17FN4O and a molecular weight of 252.29 g/mol. Its IUPAC name is [(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol.

Molecular Properties

Compound Name[(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol
PubChem CID67634175
Molecular FormulaC12H17FN4O
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Name[(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol
SMILESOC[C@H]1CC2CN(c3ncc(F)cn3)CCN2C1
InChIInChI=1S/C12H17FN4O/c13-10-4-14-12(15-5-10)17-2-1-16-6-9(8-18)3-11(16)7-17/h4-5,9,11,18H,1-3,6-8H2/t9-,11?/m0/s1
InChIKeyKREGKYQIUMOXGH-FTNKSUMCSA-N
XLogP0.12
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol?
The IUPAC name of [(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol (CID 67634175) is [(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol.
What is the SMILES notation for [(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol?
The canonical SMILES for [(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol is OC[C@H]1CC2CN(c3ncc(F)cn3)CCN2C1.
What is the InChIKey of [(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol?
The InChIKey is KREGKYQIUMOXGH-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H17FN4O/c13-10-4-14-12(15-5-10)17-2-1-16-6-9(8-18)3-11(16)7-17/h4-5,9,11,18H,1-3,6-8H2/t9-,11?/m0/s1.
What are the key properties of [(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol?
[(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol has a molecular weight of 252.29 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol is sourced from PubChem (CID 67634175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).