3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile

C18H21N5O — CID 128979293

IUPAC3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile
SMILESCCN1CCO[C@@H](CNc2nccnc2C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C18H21N5O/c1-2-23-10-11-24-16(17(23)14-6-4-3-5-7-14)13-22-18-15(12-19)20-8-9-21-18/h3-9,16-17H,2,10-11,13H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKeySWQZWTFQTIOMMI-IRXDYDNUSA-N
MW323.40 g/mol
LogP2.22
Rot. Bonds5

About 3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile

3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile (PubChem CID 128979293) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile
PubChem CID128979293
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile
SMILESCCN1CCO[C@@H](CNc2nccnc2C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C18H21N5O/c1-2-23-10-11-24-16(17(23)14-6-4-3-5-7-14)13-22-18-15(12-19)20-8-9-21-18/h3-9,16-17H,2,10-11,13H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKeySWQZWTFQTIOMMI-IRXDYDNUSA-N
XLogP2.22
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile (CID 128979293) is 3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile is CCN1CCO[C@@H](CNc2nccnc2C#N)[C@@H]1c1ccccc1.
What is the InChIKey of 3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is SWQZWTFQTIOMMI-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-23-10-11-24-16(17(23)14-6-4-3-5-7-14)13-22-18-15(12-19)20-8-9-21-18/h3-9,16-17H,2,10-11,13H2,1H3,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of 3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile?
3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 128979293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).