2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione

C15H22BrN3OS — CID 106479555

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CN3CCCC3CO2)nc(=S)c1Br
InChIInChI=1S/C15H22BrN3OS/c1-15(2,3)12-11(16)14(21)18-13(17-12)10-7-19-6-4-5-9(19)8-20-10/h9-10H,4-8H2,1-3H3,(H,17,18,21)
InChIKeyPKUPMQVZXIEJBZ-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.73
Rot. Bonds1

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-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)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106479555) has the molecular formula C15H22BrN3OS and a molecular weight of 372.33 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-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)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106479555
Molecular FormulaC15H22BrN3OS
Molecular Weight372.33 g/mol
Exact Mass371.07
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CN3CCCC3CO2)nc(=S)c1Br
InChIInChI=1S/C15H22BrN3OS/c1-15(2,3)12-11(16)14(21)18-13(17-12)10-7-19-6-4-5-9(19)8-20-10/h9-10H,4-8H2,1-3H3,(H,17,18,21)
InChIKeyPKUPMQVZXIEJBZ-UHFFFAOYSA-N
XLogP3.73
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.73
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)-5-bromo-6-tert-butyl-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)-5-bromo-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)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione (CID 106479555) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-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)-5-bromo-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)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(C2CN3CCCC3CO2)nc(=S)c1Br.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is PKUPMQVZXIEJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3OS/c1-15(2,3)12-11(16)14(21)18-13(17-12)10-7-19-6-4-5-9(19)8-20-10/h9-10H,4-8H2,1-3H3,(H,17,18,21).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-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)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 372.33 g/mol, XLogP of 3.73, 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)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).