4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile

C12H11N5 — CID 113228938

IUPAC4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nccnc2N)cc1
InChIInChI=1S/C12H11N5/c13-7-9-1-3-10(4-2-9)8-17-12-11(14)15-5-6-16-12/h1-6H,8H2,(H2,14,15)(H,16,17)
InChIKeyIAKXKVBLRPXOTQ-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.54
Rot. Bonds3

About 4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile

4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile (PubChem CID 113228938) has the molecular formula C12H11N5 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile
PubChem CID113228938
Molecular FormulaC12H11N5
Molecular Weight225.25 g/mol
Exact Mass225.10
IUPAC Name4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nccnc2N)cc1
InChIInChI=1S/C12H11N5/c13-7-9-1-3-10(4-2-9)8-17-12-11(14)15-5-6-16-12/h1-6H,8H2,(H2,14,15)(H,16,17)
InChIKeyIAKXKVBLRPXOTQ-UHFFFAOYSA-N
XLogP1.54
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[[(3-methyl-2-pyridinyl)amino]methyl]benzonitrile
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4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile
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4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
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4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile
CID 91546952
3-[(4-hydroxyphenyl)methylamino]pyrazine-2-carbonitrile
CID 115605243
4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 79632815
4-[[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]benzonitrile
CID 104730788
4-[(4-cyanophenyl)methylamino]pyridine-2-carbonitrile
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4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
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CID 79041711

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile (CID 113228938) is 4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2nccnc2N)cc1.
What is the InChIKey of 4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile?
The InChIKey is IAKXKVBLRPXOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c13-7-9-1-3-10(4-2-9)8-17-12-11(14)15-5-6-16-12/h1-6H,8H2,(H2,14,15)(H,16,17).
What are the key properties of 4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile?
4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 113228938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).