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

C12H18N4 — CID 61253779

IUPAC(3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ccncn3)C[C@@H]2C1
InChIInChI=1S/C12H18N4/c13-11-2-1-9-6-16(7-10(9)5-11)12-3-4-14-8-15-12/h3-4,8-11H,1-2,5-7,13H2/t9-,10+,11?/m1/s1
InChIKeyZVOITCLLNMDEAI-JKIOLJMWSA-N
MW218.30 g/mol
LogP1.04
Rot. Bonds1

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

(3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 61253779) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID61253779
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name(3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ccncn3)C[C@@H]2C1
InChIInChI=1S/C12H18N4/c13-11-2-1-9-6-16(7-10(9)5-11)12-3-4-14-8-15-12/h3-4,8-11H,1-2,5-7,13H2/t9-,10+,11?/m1/s1
InChIKeyZVOITCLLNMDEAI-JKIOLJMWSA-N
XLogP1.04
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 61253779) is (3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(c3ccncn3)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is ZVOITCLLNMDEAI-JKIOLJMWSA-N. The full InChI is InChI=1S/C12H18N4/c13-11-2-1-9-6-16(7-10(9)5-11)12-3-4-14-8-15-12/h3-4,8-11H,1-2,5-7,13H2/t9-,10+,11?/m1/s1.
What are the key properties of (3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 218.30 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-pyrimidin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 61253779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).