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

C19H25N5 — CID 118739048

IUPAC(3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCN(Cc1ccncc1)C1CCC[C@@H]2CN(c3ncccn3)C[C@H]12
InChIInChI=1S/C19H25N5/c1-23(12-15-6-10-20-11-7-15)18-5-2-4-16-13-24(14-17(16)18)19-21-8-3-9-22-19/h3,6-11,16-18H,2,4-5,12-14H2,1H3/t16-,17+,18?/m1/s1
InChIKeyZNDMEKYWEMTVBW-DVKDBIPTSA-N
MW323.44 g/mol
LogP2.61
Rot. Bonds4

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

(3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 118739048) has the molecular formula C19H25N5 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name(3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID118739048
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC Name(3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCN(Cc1ccncc1)C1CCC[C@@H]2CN(c3ncccn3)C[C@H]12
InChIInChI=1S/C19H25N5/c1-23(12-15-6-10-20-11-7-15)18-5-2-4-16-13-24(14-17(16)18)19-21-8-3-9-22-19/h3,6-11,16-18H,2,4-5,12-14H2,1H3/t16-,17+,18?/m1/s1
InChIKeyZNDMEKYWEMTVBW-DVKDBIPTSA-N
XLogP2.61
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of (3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 118739048) is (3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for (3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for (3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is CN(Cc1ccncc1)C1CCC[C@@H]2CN(c3ncccn3)C[C@H]12.
What is the InChIKey of (3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is ZNDMEKYWEMTVBW-DVKDBIPTSA-N. The full InChI is InChI=1S/C19H25N5/c1-23(12-15-6-10-20-11-7-15)18-5-2-4-16-13-24(14-17(16)18)19-21-8-3-9-22-19/h3,6-11,16-18H,2,4-5,12-14H2,1H3/t16-,17+,18?/m1/s1.
What are the key properties of (3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
(3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 323.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-methyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 118739048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).