4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one

C20H15Cl2FN4O — CID 30318747

IUPAC4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(Nc3ccc(F)cc3)nc(Nc3cc(Cl)cc(Cl)c3)c21
InChIInChI=1S/C20H15Cl2FN4O/c21-11-8-12(22)10-15(9-11)24-19-18-16(2-1-3-17(18)28)26-20(27-19)25-14-6-4-13(23)5-7-14/h4-10H,1-3H2,(H2,24,25,26,27)
InChIKeyKKRLYJDLCLZYHE-UHFFFAOYSA-N
MW417.27 g/mol
LogP5.93
Rot. Bonds4

About 4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one

4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 30318747) has the molecular formula C20H15Cl2FN4O and a molecular weight of 417.27 g/mol. Its IUPAC name is 4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID30318747
Molecular FormulaC20H15Cl2FN4O
Molecular Weight417.27 g/mol
Exact Mass416.06
IUPAC Name4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(Nc3ccc(F)cc3)nc(Nc3cc(Cl)cc(Cl)c3)c21
InChIInChI=1S/C20H15Cl2FN4O/c21-11-8-12(22)10-15(9-11)24-19-18-16(2-1-3-17(18)28)26-20(27-19)25-14-6-4-13(23)5-7-14/h4-10H,1-3H2,(H2,24,25,26,27)
InChIKeyKKRLYJDLCLZYHE-UHFFFAOYSA-N
XLogP5.93
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one (CID 30318747) is 4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one is O=C1CCCc2nc(Nc3ccc(F)cc3)nc(Nc3cc(Cl)cc(Cl)c3)c21.
What is the InChIKey of 4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is KKRLYJDLCLZYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O/c21-11-8-12(22)10-15(9-11)24-19-18-16(2-1-3-17(18)28)26-20(27-19)25-14-6-4-13(23)5-7-14/h4-10H,1-3H2,(H2,24,25,26,27).
What are the key properties of 4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one?
4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 417.27 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloroanilino)-2-(4-fluoroanilino)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 30318747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).