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

C15H23N3OS — CID 106475857

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CN3CCCC3CO2)[nH]1
InChIInChI=1S/C15H23N3OS/c1-15(2,3)12-7-13(20)17-14(16-12)11-8-18-6-4-5-10(18)9-19-11/h7,10-11H,4-6,8-9H2,1-3H3,(H,16,17,20)
InChIKeyJFGGVPOBNCZCNF-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.97
Rot. Bonds1

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106475857) has the molecular formula C15H23N3OS and a molecular weight of 293.44 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-tert-butyl-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-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106475857
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CN3CCCC3CO2)[nH]1
InChIInChI=1S/C15H23N3OS/c1-15(2,3)12-7-13(20)17-14(16-12)11-8-18-6-4-5-10(18)9-19-11/h7,10-11H,4-6,8-9H2,1-3H3,(H,16,17,20)
InChIKeyJFGGVPOBNCZCNF-UHFFFAOYSA-N
XLogP2.97
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tert-butyl-1H-pyrimidine-4-thione with MolForge

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475094
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475349
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475610
6-tert-butyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 106476035
6-tert-butyl-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106476046
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476634
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476873
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477130
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477378
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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477885
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478133

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-tert-butyl-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-tert-butyl-1H-pyrimidine-4-thione (CID 106475857) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-tert-butyl-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-tert-butyl-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-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=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-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is JFGGVPOBNCZCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-15(2,3)12-7-13(20)17-14(16-12)11-8-18-6-4-5-10(18)9-19-11/h7,10-11H,4-6,8-9H2,1-3H3,(H,16,17,20).
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-tert-butyl-1H-pyrimidine-4-thione?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 293.44 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).