[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol

C12H17N3O2 — CID 79089565

IUPAC[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol
SMILESOCc1ccnc(C2CN3CCCC3CO2)n1
InChIInChI=1S/C12H17N3O2/c16-7-9-3-4-13-12(14-9)11-6-15-5-1-2-10(15)8-17-11/h3-4,10-11,16H,1-2,5-8H2
InChIKeyPUUXOLAOROVGIM-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.50
Rot. Bonds2

About [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol

[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol (PubChem CID 79089565) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol
PubChem CID79089565
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol
SMILESOCc1ccnc(C2CN3CCCC3CO2)n1
InChIInChI=1S/C12H17N3O2/c16-7-9-3-4-13-12(14-9)11-6-15-5-1-2-10(15)8-17-11/h3-4,10-11,16H,1-2,5-8H2
InChIKeyPUUXOLAOROVGIM-UHFFFAOYSA-N
XLogP0.50
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol?
The IUPAC name of [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol (CID 79089565) is [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol.
What is the SMILES notation for [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol?
The canonical SMILES for [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol is OCc1ccnc(C2CN3CCCC3CO2)n1.
What is the InChIKey of [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol?
The InChIKey is PUUXOLAOROVGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-7-9-3-4-13-12(14-9)11-6-15-5-1-2-10(15)8-17-11/h3-4,10-11,16H,1-2,5-8H2.
What are the key properties of [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol?
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol has a molecular weight of 235.29 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methanol is sourced from PubChem (CID 79089565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).