5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde

C20H16Cl2FN3O — CID 142278653

IUPAC5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde
SMILESC=CC1(C=O)CC1.Nc1ncnc2c(F)ccc(-c3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C14H8Cl2FN3.C6H8O/c15-9-3-1-7(5-10(9)16)8-2-4-11(17)13-12(8)14(18)20-6-19-13;1-2-6(5-7)3-4-6/h1-6H,(H2,18,19,20);2,5H,1,3-4H2
InChIKeyPWAKSBSQGDLRDE-UHFFFAOYSA-N
MW404.27 g/mol
LogP5.48
Rot. Bonds3

About 5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde

5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde (PubChem CID 142278653) has the molecular formula C20H16Cl2FN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde
PubChem CID142278653
Molecular FormulaC20H16Cl2FN3O
Molecular Weight404.27 g/mol
Exact Mass403.07
IUPAC Name5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde
SMILESC=CC1(C=O)CC1.Nc1ncnc2c(F)ccc(-c3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C14H8Cl2FN3.C6H8O/c15-9-3-1-7(5-10(9)16)8-2-4-11(17)13-12(8)14(18)20-6-19-13;1-2-6(5-7)3-4-6/h1-6H,(H2,18,19,20);2,5H,1,3-4H2
InChIKeyPWAKSBSQGDLRDE-UHFFFAOYSA-N
XLogP5.48
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-4-fluorophenyl)-8-fluoroquinazolin-4-amine;prop-2-enoic acid
CID 142278549
2-cyanobut-3-enoic acid;5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine
CID 142278540
5-(3-chlorophenyl)-8-fluoroquinazolin-4-amine;prop-1-ene
CID 142278551
1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde
CID 142278663
1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde
CID 142278669
5-(3-chloro-4-fluorophenyl)-8-fluoro-4-piperidin-1-ylquinazoline
CID 134220296
methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate
CID 134210631
(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid
CID 142278694
3-chloro-4-(3,4-dichlorophenyl)-2-fluoropyridine
CID 133091044
5-(3,4-dichlorophenyl)-6-methylpyrimidin-4-amine
CID 82298713
sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate
CID 53468997
4-chloro-8-fluoro-5-methylquinazoline
CID 104782222

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde?
The IUPAC name of 5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde (CID 142278653) is 5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde?
The canonical SMILES for 5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde is C=CC1(C=O)CC1.Nc1ncnc2c(F)ccc(-c3ccc(Cl)c(Cl)c3)c12.
What is the InChIKey of 5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde?
The InChIKey is PWAKSBSQGDLRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FN3.C6H8O/c15-9-3-1-7(5-10(9)16)8-2-4-11(17)13-12(8)14(18)20-6-19-13;1-2-6(5-7)3-4-6/h1-6H,(H2,18,19,20);2,5H,1,3-4H2.
What are the key properties of 5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde?
5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde has a molecular weight of 404.27 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-amine;1-ethenylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 142278653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).