2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile

C22H16N4O — CID 118341844

IUPAC2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(-c4cccc(O)c4)cc23)cc1
InChIInChI=1S/C22H16N4O/c23-11-10-15-4-7-18(8-5-15)26-22-20-13-17(6-9-21(20)24-14-25-22)16-2-1-3-19(27)12-16/h1-9,12-14,27H,10H2,(H,24,25,26)
InChIKeyGWZSCITZLNTBSJ-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.81
Rot. Bonds4

About 2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile

2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile (PubChem CID 118341844) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
PubChem CID118341844
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(-c4cccc(O)c4)cc23)cc1
InChIInChI=1S/C22H16N4O/c23-11-10-15-4-7-18(8-5-15)26-22-20-13-17(6-9-21(20)24-14-25-22)16-2-1-3-19(27)12-16/h1-9,12-14,27H,10H2,(H,24,25,26)
InChIKeyGWZSCITZLNTBSJ-UHFFFAOYSA-N
XLogP4.81
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile (CID 118341844) is 2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile is N#CCc1ccc(Nc2ncnc3ccc(-c4cccc(O)c4)cc23)cc1.
What is the InChIKey of 2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The InChIKey is GWZSCITZLNTBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c23-11-10-15-4-7-18(8-5-15)26-22-20-13-17(6-9-21(20)24-14-25-22)16-2-1-3-19(27)12-16/h1-9,12-14,27H,10H2,(H,24,25,26).
What are the key properties of 2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile?
2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile has a molecular weight of 352.40 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(3-hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 118341844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).