2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile

C13H17N5 — CID 107552715

IUPAC2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC3CCCC(N)C3C2)n1
InChIInChI=1S/C13H17N5/c14-6-10-4-5-16-13(17-10)18-7-9-2-1-3-12(15)11(9)8-18/h4-5,9,11-12H,1-3,7-8,15H2
InChIKeySCWOPCKONPXVMS-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.91
Rot. Bonds1

About 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile

2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile (PubChem CID 107552715) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile
PubChem CID107552715
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC3CCCC(N)C3C2)n1
InChIInChI=1S/C13H17N5/c14-6-10-4-5-16-13(17-10)18-7-9-2-1-3-12(15)11(9)8-18/h4-5,9,11-12H,1-3,7-8,15H2
InChIKeySCWOPCKONPXVMS-UHFFFAOYSA-N
XLogP0.91
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile (CID 107552715) is 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CC3CCCC(N)C3C2)n1.
What is the InChIKey of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile?
The InChIKey is SCWOPCKONPXVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c14-6-10-4-5-16-13(17-10)18-7-9-2-1-3-12(15)11(9)8-18/h4-5,9,11-12H,1-3,7-8,15H2.
What are the key properties of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile?
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107552715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).