2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile

C13H19N3O — CID 79249172

IUPAC2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N[C@H](CO)C(C)C)n1
InChIInChI=1S/C13H19N3O/c1-8(2)12(7-17)16-13-11(6-14)9(3)5-10(4)15-13/h5,8,12,17H,7H2,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyFRYAYZHOCZKJBK-GFCCVEGCSA-N
MW233.31 g/mol
LogP2.00
Rot. Bonds4

About 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile

2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 79249172) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID79249172
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N[C@H](CO)C(C)C)n1
InChIInChI=1S/C13H19N3O/c1-8(2)12(7-17)16-13-11(6-14)9(3)5-10(4)15-13/h5,8,12,17H,7H2,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyFRYAYZHOCZKJBK-GFCCVEGCSA-N
XLogP2.00
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile (CID 79249172) is 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N[C@H](CO)C(C)C)n1.
What is the InChIKey of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is FRYAYZHOCZKJBK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19N3O/c1-8(2)12(7-17)16-13-11(6-14)9(3)5-10(4)15-13/h5,8,12,17H,7H2,1-4H3,(H,15,16)/t12-/m1/s1.
What are the key properties of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 79249172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).