3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile

C13H19N5O — CID 128979212

IUPAC3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile
SMILESCO[C@H]1C[C@@H](CN(C)c2nccnc2C#N)N(C)C1
InChIInChI=1S/C13H19N5O/c1-17-9-11(19-3)6-10(17)8-18(2)13-12(7-14)15-4-5-16-13/h4-5,10-11H,6,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyXJIZUSPZSKIPEF-QWRGUYRKSA-N
MW261.33 g/mol
LogP0.50
Rot. Bonds4

About 3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile

3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile (PubChem CID 128979212) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile
PubChem CID128979212
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile
SMILESCO[C@H]1C[C@@H](CN(C)c2nccnc2C#N)N(C)C1
InChIInChI=1S/C13H19N5O/c1-17-9-11(19-3)6-10(17)8-18(2)13-12(7-14)15-4-5-16-13/h4-5,10-11H,6,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyXJIZUSPZSKIPEF-QWRGUYRKSA-N
XLogP0.50
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile (CID 128979212) is 3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile is CO[C@H]1C[C@@H](CN(C)c2nccnc2C#N)N(C)C1.
What is the InChIKey of 3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile?
The InChIKey is XJIZUSPZSKIPEF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19N5O/c1-17-9-11(19-3)6-10(17)8-18(2)13-12(7-14)15-4-5-16-13/h4-5,10-11H,6,8-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile?
3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile has a molecular weight of 261.33 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 128979212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).