2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile

C20H18N4O — CID 59474950

IUPAC2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile
SMILESCC(C)=CCOc1cc(Nc2ncnc3ccccc23)ccc1C#N
InChIInChI=1S/C20H18N4O/c1-14(2)9-10-25-19-11-16(8-7-15(19)12-21)24-20-17-5-3-4-6-18(17)22-13-23-20/h3-9,11,13H,10H2,1-2H3,(H,22,23,24)
InChIKeyGOTZJHMXPIAKNP-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.59
Rot. Bonds5

About 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile

2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile (PubChem CID 59474950) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile
PubChem CID59474950
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile
SMILESCC(C)=CCOc1cc(Nc2ncnc3ccccc23)ccc1C#N
InChIInChI=1S/C20H18N4O/c1-14(2)9-10-25-19-11-16(8-7-15(19)12-21)24-20-17-5-3-4-6-18(17)22-13-23-20/h3-9,11,13H,10H2,1-2H3,(H,22,23,24)
InChIKeyGOTZJHMXPIAKNP-UHFFFAOYSA-N
XLogP4.59
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile?
The IUPAC name of 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile (CID 59474950) is 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile.
What is the SMILES notation for 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile?
The canonical SMILES for 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile is CC(C)=CCOc1cc(Nc2ncnc3ccccc23)ccc1C#N.
What is the InChIKey of 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile?
The InChIKey is GOTZJHMXPIAKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-14(2)9-10-25-19-11-16(8-7-15(19)12-21)24-20-17-5-3-4-6-18(17)22-13-23-20/h3-9,11,13H,10H2,1-2H3,(H,22,23,24).
What are the key properties of 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile?
2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile has a molecular weight of 330.39 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile is sourced from PubChem (CID 59474950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).