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

C13H18BrN3OS — CID 106479785

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CN3CCCC3CO2)nc(=S)c1Br
InChIInChI=1S/C13H18BrN3OS/c1-2-9-11(14)13(19)16-12(15-9)10-6-17-5-3-4-8(17)7-18-10/h8,10H,2-7H2,1H3,(H,15,16,19)
InChIKeyJMLHUDNBBKHZHM-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.00
Rot. Bonds2

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-ethyl-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-ethyl-1H-pyrimidine-4-thione (PubChem CID 106479785) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 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-ethyl-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-ethyl-1H-pyrimidine-4-thione
PubChem CID106479785
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CN3CCCC3CO2)nc(=S)c1Br
InChIInChI=1S/C13H18BrN3OS/c1-2-9-11(14)13(19)16-12(15-9)10-6-17-5-3-4-8(17)7-18-10/h8,10H,2-7H2,1H3,(H,15,16,19)
InChIKeyJMLHUDNBBKHZHM-UHFFFAOYSA-N
XLogP3.00
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.00
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-ethyl-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-ethyl-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-ethyl-1H-pyrimidine-4-thione (CID 106479785) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-ethyl-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-ethyl-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-ethyl-1H-pyrimidine-4-thione is CCc1[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-ethyl-1H-pyrimidine-4-thione?
The InChIKey is JMLHUDNBBKHZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-2-9-11(14)13(19)16-12(15-9)10-6-17-5-3-4-8(17)7-18-10/h8,10H,2-7H2,1H3,(H,15,16,19).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-ethyl-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-ethyl-1H-pyrimidine-4-thione has a molecular weight of 344.28 g/mol, XLogP of 3.00, 2 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-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).