(3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C12H17BrN4 — CID 63871902

IUPAC(3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ncc(Br)cn3)C[C@@H]2C1
InChIInChI=1S/C12H17BrN4/c13-10-4-15-12(16-5-10)17-6-8-1-2-11(14)3-9(8)7-17/h4-5,8-9,11H,1-3,6-7,14H2/t8-,9+,11?/m1/s1
InChIKeyKEAGJZRHZQBRAT-VFXVZZSQSA-N
MW297.20 g/mol
LogP1.80
Rot. Bonds1

About (3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 63871902) has the molecular formula C12H17BrN4 and a molecular weight of 297.20 g/mol. Its IUPAC name is (3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID63871902
Molecular FormulaC12H17BrN4
Molecular Weight297.20 g/mol
Exact Mass296.06
IUPAC Name(3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ncc(Br)cn3)C[C@@H]2C1
InChIInChI=1S/C12H17BrN4/c13-10-4-15-12(16-5-10)17-6-8-1-2-11(14)3-9(8)7-17/h4-5,8-9,11H,1-3,6-7,14H2/t8-,9+,11?/m1/s1
InChIKeyKEAGJZRHZQBRAT-VFXVZZSQSA-N
XLogP1.80
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 63871902) is (3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(c3ncc(Br)cn3)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is KEAGJZRHZQBRAT-VFXVZZSQSA-N. The full InChI is InChI=1S/C12H17BrN4/c13-10-4-15-12(16-5-10)17-6-8-1-2-11(14)3-9(8)7-17/h4-5,8-9,11H,1-3,6-7,14H2/t8-,9+,11?/m1/s1.
What are the key properties of (3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 297.20 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(5-bromopyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 63871902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).