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

C12H16BrN3OS — CID 106479033

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CN3CCCC3CO2)nc(=S)c1Br
InChIInChI=1S/C12H16BrN3OS/c1-7-10(13)12(18)15-11(14-7)9-5-16-4-2-3-8(16)6-17-9/h8-9H,2-6H2,1H3,(H,14,15,18)
InChIKeyZSBKBTCKPIWEAY-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.75
Rot. Bonds1

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-methyl-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-methyl-1H-pyrimidine-4-thione (PubChem CID 106479033) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 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-methyl-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-methyl-1H-pyrimidine-4-thione
PubChem CID106479033
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CN3CCCC3CO2)nc(=S)c1Br
InChIInChI=1S/C12H16BrN3OS/c1-7-10(13)12(18)15-11(14-7)9-5-16-4-2-3-8(16)6-17-9/h8-9H,2-6H2,1H3,(H,14,15,18)
InChIKeyZSBKBTCKPIWEAY-UHFFFAOYSA-N
XLogP2.75
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.75
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-methyl-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
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
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)-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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-propyl-1H-pyrimidine-4-thione
CID 106479284
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
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

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-methyl-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-methyl-1H-pyrimidine-4-thione (CID 106479033) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-methyl-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-methyl-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-methyl-1H-pyrimidine-4-thione is Cc1[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-methyl-1H-pyrimidine-4-thione?
The InChIKey is ZSBKBTCKPIWEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-7-10(13)12(18)15-11(14-7)9-5-16-4-2-3-8(16)6-17-9/h8-9H,2-6H2,1H3,(H,14,15,18).
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-methyl-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-methyl-1H-pyrimidine-4-thione has a molecular weight of 330.25 g/mol, XLogP of 2.75, 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-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).