5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile

C17H20N4O — CID 133485104

IUPAC5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile
SMILESCOc1ccccc1C(CC(C)C)Nc1cnc(C#N)cn1
InChIInChI=1S/C17H20N4O/c1-12(2)8-15(14-6-4-5-7-16(14)22-3)21-17-11-19-13(9-18)10-20-17/h4-7,10-12,15H,8H2,1-3H3,(H,20,21)
InChIKeyBQDCTWNVUVWARK-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.56
Rot. Bonds6

About 5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile

5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile (PubChem CID 133485104) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile
PubChem CID133485104
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile
SMILESCOc1ccccc1C(CC(C)C)Nc1cnc(C#N)cn1
InChIInChI=1S/C17H20N4O/c1-12(2)8-15(14-6-4-5-7-16(14)22-3)21-17-11-19-13(9-18)10-20-17/h4-7,10-12,15H,8H2,1-3H3,(H,20,21)
InChIKeyBQDCTWNVUVWARK-UHFFFAOYSA-N
XLogP3.56
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(2-chlorophenyl)-2-methoxyethyl]amino]pyrazine-2-carbonitrile
CID 133492768
5-[1-(2-bromophenyl)propan-2-ylamino]pyrazine-2-carbonitrile
CID 133491419
5-(3-methylbutylamino)pyrazine-2-carbonitrile
CID 63660331
5-[2-(3-methoxyphenoxy)propylamino]pyrazine-2-carbonitrile
CID 133484456
5-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133491293
3-cyclopropyl-N-[1-(2-methoxyphenyl)-3-methylbutyl]-1,2,4-thiadiazol-5-amine
CID 133428494
(2S)-2-amino-N-[1-(2-methoxyphenyl)-3-methylbutyl]propanamide
CID 119342540
hydron;5-[[5-(2-hydroxy-6-methoxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
CID 173055366
3-amino-N-[1-(2-methoxyphenyl)-3-methylbutyl]-2-methylbutanamide
CID 120502168
5-[(2-methoxy-1-phenylethyl)amino]pyridine-2-carbonitrile
CID 86781901
6-(4-methylpentan-2-ylamino)pyridine-3-carbonitrile
CID 43372308
2-N-(4-methylpentan-2-yl)-5-N-phenylpyrazine-2,5-diamine
CID 171819508

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile (CID 133485104) is 5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile is COc1ccccc1C(CC(C)C)Nc1cnc(C#N)cn1.
What is the InChIKey of 5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile?
The InChIKey is BQDCTWNVUVWARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12(2)8-15(14-6-4-5-7-16(14)22-3)21-17-11-19-13(9-18)10-20-17/h4-7,10-12,15H,8H2,1-3H3,(H,20,21).
What are the key properties of 5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile?
5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methoxyphenyl)-3-methylbutyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133485104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).