2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile

C14H19N5 — CID 107552401

IUPAC2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2C[C@H]3CCC(N)C[C@H]3C2)n1
InChIInChI=1S/C14H19N5/c1-9-4-13(6-15)18-14(17-9)19-7-10-2-3-12(16)5-11(10)8-19/h4,10-12H,2-3,5,7-8,16H2,1H3/t10-,11+,12?/m1/s1
InChIKeyHDBOTWQNGWDXTI-UBNQGINQSA-N
MW257.34 g/mol
LogP1.22
Rot. Bonds1

About 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile

2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 107552401) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID107552401
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2C[C@H]3CCC(N)C[C@H]3C2)n1
InChIInChI=1S/C14H19N5/c1-9-4-13(6-15)18-14(17-9)19-7-10-2-3-12(16)5-11(10)8-19/h4,10-12H,2-3,5,7-8,16H2,1H3/t10-,11+,12?/m1/s1
InChIKeyHDBOTWQNGWDXTI-UBNQGINQSA-N
XLogP1.22
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile
CID 107552749
2-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107552935
6-methyl-2-[4-(methylaminomethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 107552489
2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide
CID 43599526
2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
CID 107543051
6-methyl-2-(2-methylmorpholin-4-yl)pyrimidine-4-carbonitrile
CID 107543287
2-(3-acetylpiperidin-1-yl)-6-methylpyrimidine-4-carbonitrile
CID 107548775
4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile
CID 107280588
2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107543240
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile
CID 136542274
(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 71638298

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile (CID 107552401) is 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2C[C@H]3CCC(N)C[C@H]3C2)n1.
What is the InChIKey of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is HDBOTWQNGWDXTI-UBNQGINQSA-N. The full InChI is InChI=1S/C14H19N5/c1-9-4-13(6-15)18-14(17-9)19-7-10-2-3-12(16)5-11(10)8-19/h4,10-12H,2-3,5,7-8,16H2,1H3/t10-,11+,12?/m1/s1.
What are the key properties of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile?
2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107552401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).