2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine

C19H13Cl2FN4O2 — CID 142278540

IUPAC2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine
SMILESC=CC(C#N)C(=O)O.Nc1ncnc2c(F)ccc(-c3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C14H8Cl2FN3.C5H5NO2/c15-9-3-1-7(5-10(9)16)8-2-4-11(17)13-12(8)14(18)20-6-19-13;1-2-4(3-6)5(7)8/h1-6H,(H2,18,19,20);2,4H,1H2,(H,7,8)
InChIKeyZFNTXIBUHWJQSG-UHFFFAOYSA-N
MW419.24 g/mol
LogP4.72
Rot. Bonds3

About 2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine

2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine (PubChem CID 142278540) has the molecular formula C19H13Cl2FN4O2 and a molecular weight of 419.24 g/mol. Its IUPAC name is 2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine.

Molecular Properties

Compound Name2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine
PubChem CID142278540
Molecular FormulaC19H13Cl2FN4O2
Molecular Weight419.24 g/mol
Exact Mass418.04
IUPAC Name2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine
SMILESC=CC(C#N)C(=O)O.Nc1ncnc2c(F)ccc(-c3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C14H8Cl2FN3.C5H5NO2/c15-9-3-1-7(5-10(9)16)8-2-4-11(17)13-12(8)14(18)20-6-19-13;1-2-4(3-6)5(7)8/h1-6H,(H2,18,19,20);2,4H,1H2,(H,7,8)
InChIKeyZFNTXIBUHWJQSG-UHFFFAOYSA-N
XLogP4.72
TPSA112.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine?
The IUPAC name of 2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine (CID 142278540) is 2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine.
What is the SMILES notation for 2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine?
The canonical SMILES for 2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine is C=CC(C#N)C(=O)O.Nc1ncnc2c(F)ccc(-c3ccc(Cl)c(Cl)c3)c12.
What is the InChIKey of 2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine?
The InChIKey is ZFNTXIBUHWJQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FN3.C5H5NO2/c15-9-3-1-7(5-10(9)16)8-2-4-11(17)13-12(8)14(18)20-6-19-13;1-2-4(3-6)5(7)8/h1-6H,(H2,18,19,20);2,4H,1H2,(H,7,8).
What are the key properties of 2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine?
2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine has a molecular weight of 419.24 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine is sourced from PubChem (CID 142278540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).