5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile

C9H12N4O3 — CID 107849281

IUPAC5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(NC(CO)(CO)CO)cn1
InChIInChI=1S/C9H12N4O3/c10-1-7-2-12-8(3-11-7)13-9(4-14,5-15)6-16/h2-3,14-16H,4-6H2,(H,12,13)
InChIKeyJRFIJAFREAHASS-UHFFFAOYSA-N
MW224.22 g/mol
LogP-1.52
Rot. Bonds5

About 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile

5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile (PubChem CID 107849281) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile
PubChem CID107849281
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(NC(CO)(CO)CO)cn1
InChIInChI=1S/C9H12N4O3/c10-1-7-2-12-8(3-11-7)13-9(4-14,5-15)6-16/h2-3,14-16H,4-6H2,(H,12,13)
InChIKeyJRFIJAFREAHASS-UHFFFAOYSA-N
XLogP-1.52
TPSA122.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile (CID 107849281) is 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile is N#Cc1cnc(NC(CO)(CO)CO)cn1.
What is the InChIKey of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is JRFIJAFREAHASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c10-1-7-2-12-8(3-11-7)13-9(4-14,5-15)6-16/h2-3,14-16H,4-6H2,(H,12,13).
What are the key properties of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile?
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 224.22 g/mol, XLogP of -1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 107849281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).