2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile

C24H18N4O2 — CID 118341884

IUPAC2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)cc1
InChIInChI=1S/C24H18N4O2/c25-10-9-16-1-5-19(6-2-16)28-24-20-13-17(3-7-21(20)26-15-27-24)18-4-8-22-23(14-18)30-12-11-29-22/h1-8,13-15H,9,11-12H2,(H,26,27,28)
InChIKeyRMMORUSSVSGJPJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.88
Rot. Bonds4

About 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile

2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile (PubChem CID 118341884) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
PubChem CID118341884
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)cc1
InChIInChI=1S/C24H18N4O2/c25-10-9-16-1-5-19(6-2-16)28-24-20-13-17(3-7-21(20)26-15-27-24)18-4-8-22-23(14-18)30-12-11-29-22/h1-8,13-15H,9,11-12H2,(H,26,27,28)
InChIKeyRMMORUSSVSGJPJ-UHFFFAOYSA-N
XLogP4.88
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile (CID 118341884) is 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile is N#CCc1ccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)cc1.
What is the InChIKey of 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The InChIKey is RMMORUSSVSGJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c25-10-9-16-1-5-19(6-2-16)28-24-20-13-17(3-7-21(20)26-15-27-24)18-4-8-22-23(14-18)30-12-11-29-22/h1-8,13-15H,9,11-12H2,(H,26,27,28).
What are the key properties of 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile?
2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile has a molecular weight of 394.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 118341884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).