3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile

C15H16ClN5 — CID 96566519

IUPAC3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile
SMILESCN(C)[C@@H](CNc1nccnc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN5/c1-21(2)14(11-3-5-12(16)6-4-11)10-20-15-13(9-17)18-7-8-19-15/h3-8,14H,10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyMMRHJQLSFNJMFH-AWEZNQCLSA-N
MW301.78 g/mol
LogP2.72
Rot. Bonds5

About 3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile

3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile (PubChem CID 96566519) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile
PubChem CID96566519
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile
SMILESCN(C)[C@@H](CNc1nccnc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN5/c1-21(2)14(11-3-5-12(16)6-4-11)10-20-15-13(9-17)18-7-8-19-15/h3-8,14H,10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyMMRHJQLSFNJMFH-AWEZNQCLSA-N
XLogP2.72
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile (CID 96566519) is 3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile is CN(C)[C@@H](CNc1nccnc1C#N)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile?
The InChIKey is MMRHJQLSFNJMFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-21(2)14(11-3-5-12(16)6-4-11)10-20-15-13(9-17)18-7-8-19-15/h3-8,14H,10H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of 3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile?
3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile has a molecular weight of 301.78 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 96566519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).