N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine

C12H16BrN3O — CID 86769592

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine
SMILESBrc1cnc(NC2CCCC3OCCC23)nc1
InChIInChI=1S/C12H16BrN3O/c13-8-6-14-12(15-7-8)16-10-2-1-3-11-9(10)4-5-17-11/h6-7,9-11H,1-5H2,(H,14,15,16)
InChIKeyPPWQOBLIFHJFDV-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.61
Rot. Bonds2

About N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine (PubChem CID 86769592) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine
PubChem CID86769592
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine
SMILESBrc1cnc(NC2CCCC3OCCC23)nc1
InChIInChI=1S/C12H16BrN3O/c13-8-6-14-12(15-7-8)16-10-2-1-3-11-9(10)4-5-17-11/h6-7,9-11H,1-5H2,(H,14,15,16)
InChIKeyPPWQOBLIFHJFDV-UHFFFAOYSA-N
XLogP2.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine (CID 86769592) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine is Brc1cnc(NC2CCCC3OCCC23)nc1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine?
The InChIKey is PPWQOBLIFHJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-8-6-14-12(15-7-8)16-10-2-1-3-11-9(10)4-5-17-11/h6-7,9-11H,1-5H2,(H,14,15,16).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine has a molecular weight of 298.18 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine is sourced from PubChem (CID 86769592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).