2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one

C21H16F4N4O — CID 30318701

IUPAC2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(Nc3ccc(F)cc3)nc(Nc3cccc(C(F)(F)F)c3)c21
InChIInChI=1S/C21H16F4N4O/c22-13-7-9-14(10-8-13)27-20-28-16-5-2-6-17(30)18(16)19(29-20)26-15-4-1-3-12(11-15)21(23,24)25/h1,3-4,7-11H,2,5-6H2,(H2,26,27,28,29)
InChIKeyFRXNKUVVWGUTJL-UHFFFAOYSA-N
MW416.38 g/mol
LogP5.64
Rot. Bonds4

About 2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one

2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 30318701) has the molecular formula C21H16F4N4O and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID30318701
Molecular FormulaC21H16F4N4O
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(Nc3ccc(F)cc3)nc(Nc3cccc(C(F)(F)F)c3)c21
InChIInChI=1S/C21H16F4N4O/c22-13-7-9-14(10-8-13)27-20-28-16-5-2-6-17(30)18(16)19(29-20)26-15-4-1-3-12(11-15)21(23,24)25/h1,3-4,7-11H,2,5-6H2,(H2,26,27,28,29)
InChIKeyFRXNKUVVWGUTJL-UHFFFAOYSA-N
XLogP5.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 30320466
7,7-dimethyl-2,4-bis[3-(trifluoromethyl)anilino]-6,8-dihydroquinazolin-5-one
CID 30320686
2-anilino-4-(3-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30317656
4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30320044
2,4-bis(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30318294
1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
CID 16652744
2,4-bis(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30319027
2-anilino-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30317882
4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30319078
2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30318576
6-N-(4-fluorophenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148458
2-(3,4-dimethylanilino)-4-(4-ethoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30321470

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one (CID 30318701) is 2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one is O=C1CCCc2nc(Nc3ccc(F)cc3)nc(Nc3cccc(C(F)(F)F)c3)c21.
What is the InChIKey of 2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is FRXNKUVVWGUTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O/c22-13-7-9-14(10-8-13)27-20-28-16-5-2-6-17(30)18(16)19(29-20)26-15-4-1-3-12(11-15)21(23,24)25/h1,3-4,7-11H,2,5-6H2,(H2,26,27,28,29).
What are the key properties of 2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?
2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 416.38 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 30318701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).