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

C13H19N3O2S — CID 106477633

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CN3CCCC3CO2)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-17-7-9-5-12(19)15-13(14-9)11-6-16-4-2-3-10(16)8-18-11/h5,10-11H,2-4,6-8H2,1H3,(H,14,15,19)
InChIKeyAEPQIDCHNSNGDJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.82
Rot. Bonds3

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477633) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477633
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CN3CCCC3CO2)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-17-7-9-5-12(19)15-13(14-9)11-6-16-4-2-3-10(16)8-18-11/h5,10-11H,2-4,6-8H2,1H3,(H,14,15,19)
InChIKeyAEPQIDCHNSNGDJ-UHFFFAOYSA-N
XLogP1.82
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione with MolForge

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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)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477633) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C2CN3CCCC3CO2)[nH]1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is AEPQIDCHNSNGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-17-7-9-5-12(19)15-13(14-9)11-6-16-4-2-3-10(16)8-18-11/h5,10-11H,2-4,6-8H2,1H3,(H,14,15,19).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 281.38 g/mol, XLogP of 1.82, 3 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)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).