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

C11H12BrCl2N3O — CID 79077183

IUPAC3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESClc1nc(C2CN3CCCC3CO2)nc(Cl)c1Br
InChIInChI=1S/C11H12BrCl2N3O/c12-8-9(13)15-11(16-10(8)14)7-4-17-3-1-2-6(17)5-18-7/h6-7H,1-5H2
InChIKeyXSTRAVTXAUKZAC-UHFFFAOYSA-N
MW353.05 g/mol
LogP3.08
Rot. Bonds1

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

3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (PubChem CID 79077183) has the molecular formula C11H12BrCl2N3O and a molecular weight of 353.05 g/mol. Its IUPAC name is 3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
PubChem CID79077183
Molecular FormulaC11H12BrCl2N3O
Molecular Weight353.05 g/mol
Exact Mass350.95
IUPAC Name3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESClc1nc(C2CN3CCCC3CO2)nc(Cl)c1Br
InChIInChI=1S/C11H12BrCl2N3O/c12-8-9(13)15-11(16-10(8)14)7-4-17-3-1-2-6(17)5-18-7/h6-7H,1-5H2
InChIKeyXSTRAVTXAUKZAC-UHFFFAOYSA-N
XLogP3.08
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.05
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine with MolForge

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Related Compounds

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-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 79089379
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,6-dimethylpyrimidin-4-yl]hydrazine
CID 79089276
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 79094044
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
CID 79096576
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 79077064
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79086051
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
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 79078369
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 79088716
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79078062
(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

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The IUPAC name of 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) is 3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.
What is the SMILES notation for 3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The canonical SMILES for 3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is Clc1nc(C2CN3CCCC3CO2)nc(Cl)c1Br.
What is the InChIKey of 3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The InChIKey is XSTRAVTXAUKZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2N3O/c12-8-9(13)15-11(16-10(8)14)7-4-17-3-1-2-6(17)5-18-7/h6-7H,1-5H2.
What are the key properties of 3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine has a molecular weight of 353.05 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is sourced from PubChem (CID 79077183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).