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

C13H19ClN4O — CID 80758287

IUPAC(3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCOc1ncc(Cl)c(N2C[C@H]3CCC(N)C[C@H]3C2)n1
InChIInChI=1S/C13H19ClN4O/c1-19-13-16-5-11(14)12(17-13)18-6-8-2-3-10(15)4-9(8)7-18/h5,8-10H,2-4,6-7,15H2,1H3/t8-,9+,10?/m1/s1
InChIKeyLZAYLHHOTYSZGA-ZDGBYWQASA-N
MW282.77 g/mol
LogP1.70
Rot. Bonds2

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

(3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 80758287) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is (3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID80758287
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name(3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCOc1ncc(Cl)c(N2C[C@H]3CCC(N)C[C@H]3C2)n1
InChIInChI=1S/C13H19ClN4O/c1-19-13-16-5-11(14)12(17-13)18-6-8-2-3-10(15)4-9(8)7-18/h5,8-10H,2-4,6-7,15H2,1H3/t8-,9+,10?/m1/s1
InChIKeyLZAYLHHOTYSZGA-ZDGBYWQASA-N
XLogP1.70
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 80758287) is (3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is COc1ncc(Cl)c(N2C[C@H]3CCC(N)C[C@H]3C2)n1.
What is the InChIKey of (3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is LZAYLHHOTYSZGA-ZDGBYWQASA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-19-13-16-5-11(14)12(17-13)18-6-8-2-3-10(15)4-9(8)7-18/h5,8-10H,2-4,6-7,15H2,1H3/t8-,9+,10?/m1/s1.
What are the key properties of (3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 282.77 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 80758287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).