3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile

C12H18N4O2 — CID 12583772

IUPAC3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile
SMILESCC(C)(C)NCC(O)COc1nccnc1C#N
InChIInChI=1S/C12H18N4O2/c1-12(2,3)16-7-9(17)8-18-11-10(6-13)14-4-5-15-11/h4-5,9,16-17H,7-8H2,1-3H3
InChIKeyZBTNRWPWTNSFKN-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.48
Rot. Bonds5

About 3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile

3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile (PubChem CID 12583772) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile
PubChem CID12583772
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile
SMILESCC(C)(C)NCC(O)COc1nccnc1C#N
InChIInChI=1S/C12H18N4O2/c1-12(2,3)16-7-9(17)8-18-11-10(6-13)14-4-5-15-11/h4-5,9,16-17H,7-8H2,1-3H3
InChIKeyZBTNRWPWTNSFKN-UHFFFAOYSA-N
XLogP0.48
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile?
The IUPAC name of 3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile (CID 12583772) is 3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile is CC(C)(C)NCC(O)COc1nccnc1C#N.
What is the InChIKey of 3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile?
The InChIKey is ZBTNRWPWTNSFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-12(2,3)16-7-9(17)8-18-11-10(6-13)14-4-5-15-11/h4-5,9,16-17H,7-8H2,1-3H3.
What are the key properties of 3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile?
3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile has a molecular weight of 250.30 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylamino)-2-hydroxypropoxy]pyrazine-2-carbonitrile is sourced from PubChem (CID 12583772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).