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

C13H18BrN3O2S — CID 106480559

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CN3CCCC3CO2)nc(=S)c1Br
InChIInChI=1S/C13H18BrN3O2S/c1-18-7-9-11(14)13(20)16-12(15-9)10-5-17-4-2-3-8(17)6-19-10/h8,10H,2-7H2,1H3,(H,15,16,20)
InChIKeyMPXNNGYRMXVJMM-UHFFFAOYSA-N
MW360.28 g/mol
LogP2.58
Rot. Bonds3

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-(methoxymethyl)-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-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480559) has the molecular formula C13H18BrN3O2S and a molecular weight of 360.28 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-(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)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480559
Molecular FormulaC13H18BrN3O2S
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CN3CCCC3CO2)nc(=S)c1Br
InChIInChI=1S/C13H18BrN3O2S/c1-18-7-9-11(14)13(20)16-12(15-9)10-5-17-4-2-3-8(17)6-19-10/h8,10H,2-7H2,1H3,(H,15,16,20)
InChIKeyMPXNNGYRMXVJMM-UHFFFAOYSA-N
XLogP2.58
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.58
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)-5-bromo-6-(methoxymethyl)-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-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)-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)-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)-5-bromo-6-methyl-1H-pyrimidine-4-thione
CID 106479033
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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480051
5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106480753
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-1H-pyrimidine-6-thione
CID 106480824
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481087
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136293486

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-(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)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480559) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-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)-5-bromo-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)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[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-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is MPXNNGYRMXVJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2S/c1-18-7-9-11(14)13(20)16-12(15-9)10-5-17-4-2-3-8(17)6-19-10/h8,10H,2-7H2,1H3,(H,15,16,20).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-6-(methoxymethyl)-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-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 360.28 g/mol, XLogP of 2.58, 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)-5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).