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

C11H14BrN3OS — CID 106480824

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CN3CCCC3CO2)ncc1Br
InChIInChI=1S/C11H14BrN3OS/c12-8-4-13-10(14-11(8)17)9-5-15-3-1-2-7(15)6-16-9/h4,7,9H,1-3,5-6H2,(H,13,14,17)
InChIKeyCPBWHDTWLPRVLF-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.44
Rot. Bonds1

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-1H-pyrimidine-6-thione (PubChem CID 106480824) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 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-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-1H-pyrimidine-6-thione
PubChem CID106480824
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CN3CCCC3CO2)ncc1Br
InChIInChI=1S/C11H14BrN3OS/c12-8-4-13-10(14-11(8)17)9-5-15-3-1-2-7(15)6-16-9/h4,7,9H,1-3,5-6H2,(H,13,14,17)
InChIKeyCPBWHDTWLPRVLF-UHFFFAOYSA-N
XLogP2.44
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.44
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-1H-pyrimidine-6-thione with MolForge

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Related Compounds

5-bromo-2-(4-ethylmorpholin-2-yl)-1H-pyrimidine-6-thione
CID 106480980
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
3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79077183
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 79077582
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromopyrimidin-2-amine
CID 78953515
(1S)-1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidin-5-yl]ethanamine
CID 103431987
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 79088263
(2R)-2-(5-methyl-1H-imidazol-2-yl)-4-(1-methylsulfonylpiperidin-4-yl)morpholine
CID 124948100
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 79096392
3-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79078386
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-4-yl]methanamine
CID 79088972
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone
CID 79595074

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-1H-pyrimidine-6-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-1H-pyrimidine-6-thione (CID 106480824) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-1H-pyrimidine-6-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-1H-pyrimidine-6-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-1H-pyrimidine-6-thione is S=c1[nH]c(C2CN3CCCC3CO2)ncc1Br.
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-1H-pyrimidine-6-thione?
The InChIKey is CPBWHDTWLPRVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c12-8-4-13-10(14-11(8)17)9-5-15-3-1-2-7(15)6-16-9/h4,7,9H,1-3,5-6H2,(H,13,14,17).
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-1H-pyrimidine-6-thione?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-1H-pyrimidine-6-thione has a molecular weight of 316.22 g/mol, XLogP of 2.44, 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-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).