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

C13H20N4 — CID 63208590

IUPAC(3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCc1cnc(N2C[C@H]3CCC(N)C[C@H]3C2)nc1
InChIInChI=1S/C13H20N4/c1-9-5-15-13(16-6-9)17-7-10-2-3-12(14)4-11(10)8-17/h5-6,10-12H,2-4,7-8,14H2,1H3/t10-,11+,12?/m1/s1
InChIKeyMXPMPHWWWKVDKC-UBNQGINQSA-N
MW232.33 g/mol
LogP1.35
Rot. Bonds1

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

(3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 63208590) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is (3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID63208590
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name(3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCc1cnc(N2C[C@H]3CCC(N)C[C@H]3C2)nc1
InChIInChI=1S/C13H20N4/c1-9-5-15-13(16-6-9)17-7-10-2-3-12(14)4-11(10)8-17/h5-6,10-12H,2-4,7-8,14H2,1H3/t10-,11+,12?/m1/s1
InChIKeyMXPMPHWWWKVDKC-UBNQGINQSA-N
XLogP1.35
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.35
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-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 63208590) is (3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is Cc1cnc(N2C[C@H]3CCC(N)C[C@H]3C2)nc1.
What is the InChIKey of (3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is MXPMPHWWWKVDKC-UBNQGINQSA-N. The full InChI is InChI=1S/C13H20N4/c1-9-5-15-13(16-6-9)17-7-10-2-3-12(14)4-11(10)8-17/h5-6,10-12H,2-4,7-8,14H2,1H3/t10-,11+,12?/m1/s1.
What are the key properties of (3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 232.33 g/mol, XLogP of 1.35, 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-methylpyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 63208590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).