5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile

C13H10N4O2 — CID 63658356

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile
SMILESN#Cc1cnc(NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C13H10N4O2/c14-4-10-6-17-13(7-15-10)16-5-9-1-2-11-12(3-9)19-8-18-11/h1-3,6-7H,5,8H2,(H,16,17)
InChIKeyXAYWPZNUYXFWBP-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.69
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile

5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile (PubChem CID 63658356) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile
PubChem CID63658356
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile
SMILESN#Cc1cnc(NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C13H10N4O2/c14-4-10-6-17-13(7-15-10)16-5-9-1-2-11-12(3-9)19-8-18-11/h1-3,6-7H,5,8H2,(H,16,17)
InChIKeyXAYWPZNUYXFWBP-UHFFFAOYSA-N
XLogP1.69
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
5-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopentylpyrazine-2-carboxamide
CID 109273911
5-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide
CID 109277751
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276045
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
5-[[3-(propan-2-ylamino)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133490912
2-(1,3-benzodioxol-5-ylmethylamino)-5-(dimethylsulfamoylamino)pyridine
CID 113012557
2-amino-N-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]acetamide
CID 39179801
5-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]pyrazine-2-carbonitrile
CID 133290976
N-(1,3-benzodioxol-5-ylmethyl)pyrido[2,3-b]pyrazin-6-amine
CID 78980843
4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
CID 50768588

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile (CID 63658356) is 5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile is N#Cc1cnc(NCc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile?
The InChIKey is XAYWPZNUYXFWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-4-10-6-17-13(7-15-10)16-5-9-1-2-11-12(3-9)19-8-18-11/h1-3,6-7H,5,8H2,(H,16,17).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile?
5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile has a molecular weight of 254.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile is sourced from PubChem (CID 63658356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).