3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile

C20H18N6O — CID 22541400

IUPAC3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(Oc2cccc3ccccc23)c1N
InChIInChI=1S/C20H18N6O/c21-10-4-12-26(13-5-11-22)19-18(23)20(25-14-24-19)27-17-9-3-7-15-6-1-2-8-16(15)17/h1-3,6-9,14H,4-5,12-13,23H2
InChIKeyJYLQIJKAPNTPIL-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.64
Rot. Bonds7

About 3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile

3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile (PubChem CID 22541400) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile
PubChem CID22541400
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(Oc2cccc3ccccc23)c1N
InChIInChI=1S/C20H18N6O/c21-10-4-12-26(13-5-11-22)19-18(23)20(25-14-24-19)27-17-9-3-7-15-6-1-2-8-16(15)17/h1-3,6-9,14H,4-5,12-13,23H2
InChIKeyJYLQIJKAPNTPIL-UHFFFAOYSA-N
XLogP3.64
TPSA111.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile (CID 22541400) is 3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile is N#CCCN(CCC#N)c1ncnc(Oc2cccc3ccccc23)c1N.
What is the InChIKey of 3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is JYLQIJKAPNTPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c21-10-4-12-26(13-5-11-22)19-18(23)20(25-14-24-19)27-17-9-3-7-15-6-1-2-8-16(15)17/h1-3,6-9,14H,4-5,12-13,23H2.
What are the key properties of 3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile?
3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 358.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 22541400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).