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

C11H15BrN4O — CID 80811772

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine
SMILESNc1ncc(Br)c(N2CCOC3CCCC32)n1
InChIInChI=1S/C11H15BrN4O/c12-7-6-14-11(13)15-10(7)16-4-5-17-9-3-1-2-8(9)16/h6,8-9H,1-5H2,(H2,13,14,15)
InChIKeyNPYSDFUEPSHZEC-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.58
Rot. Bonds1

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

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine (PubChem CID 80811772) has the molecular formula C11H15BrN4O and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine
PubChem CID80811772
Molecular FormulaC11H15BrN4O
Molecular Weight299.17 g/mol
Exact Mass298.04
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine
SMILESNc1ncc(Br)c(N2CCOC3CCCC32)n1
InChIInChI=1S/C11H15BrN4O/c12-7-6-14-11(13)15-10(7)16-4-5-17-9-3-1-2-8(9)16/h6,8-9H,1-5H2,(H2,13,14,15)
InChIKeyNPYSDFUEPSHZEC-UHFFFAOYSA-N
XLogP1.58
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine (CID 80811772) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine is Nc1ncc(Br)c(N2CCOC3CCCC32)n1.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine?
The InChIKey is NPYSDFUEPSHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O/c12-7-6-14-11(13)15-10(7)16-4-5-17-9-3-1-2-8(9)16/h6,8-9H,1-5H2,(H2,13,14,15).
What are the key properties of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine has a molecular weight of 299.17 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine is sourced from PubChem (CID 80811772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).