6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine

C13H18BrN3O — CID 104506658

IUPAC6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine
SMILESCc1c(N)cnc(N2CCOC3CCCC32)c1Br
InChIInChI=1S/C13H18BrN3O/c1-8-9(15)7-16-13(12(8)14)17-5-6-18-11-4-2-3-10(11)17/h7,10-11H,2-6,15H2,1H3
InChIKeyPFFYOBNHKREYKA-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.49
Rot. Bonds1

About 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine

6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine (PubChem CID 104506658) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine.

Molecular Properties

Compound Name6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine
PubChem CID104506658
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine
SMILESCc1c(N)cnc(N2CCOC3CCCC32)c1Br
InChIInChI=1S/C13H18BrN3O/c1-8-9(15)7-16-13(12(8)14)17-5-6-18-11-4-2-3-10(11)17/h7,10-11H,2-6,15H2,1H3
InChIKeyPFFYOBNHKREYKA-UHFFFAOYSA-N
XLogP2.49
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine?
The IUPAC name of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine (CID 104506658) is 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine.
What is the SMILES notation for 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine?
The canonical SMILES for 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine is Cc1c(N)cnc(N2CCOC3CCCC32)c1Br.
What is the InChIKey of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine?
The InChIKey is PFFYOBNHKREYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-8-9(15)7-16-13(12(8)14)17-5-6-18-11-4-2-3-10(11)17/h7,10-11H,2-6,15H2,1H3.
What are the key properties of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine?
6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine has a molecular weight of 312.21 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine is sourced from PubChem (CID 104506658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).