4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

C19H15BrClF3N2O — CID 11854070

IUPAC4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccc(Br)cc2)(C2CC2)N1CC(F)(F)F
InChIInChI=1S/C19H15BrClF3N2O/c20-13-5-3-12(4-6-13)19(11-1-2-11)15-9-14(21)7-8-16(15)25-17(27)26(19)10-18(22,23)24/h3-9,11H,1-2,10H2,(H,25,27)
InChIKeyRPPOQQIFPDZQSL-UHFFFAOYSA-N
MW459.69 g/mol
LogP6.17
Rot. Bonds3

About 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11854070) has the molecular formula C19H15BrClF3N2O and a molecular weight of 459.69 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11854070
Molecular FormulaC19H15BrClF3N2O
Molecular Weight459.69 g/mol
Exact Mass458.00
IUPAC Name4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccc(Br)cc2)(C2CC2)N1CC(F)(F)F
InChIInChI=1S/C19H15BrClF3N2O/c20-13-5-3-12(4-6-13)19(11-1-2-11)15-9-14(21)7-8-16(15)25-17(27)26(19)10-18(22,23)24/h3-9,11H,1-2,10H2,(H,25,27)
InChIKeyRPPOQQIFPDZQSL-UHFFFAOYSA-N
XLogP6.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.69
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one with MolForge

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Related Compounds

Dpc 083
CID 5327770
6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 44399582
4-ethyl-6-chloro-4-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydroquinazolin-2(1H)-one
CID 11559708
(-)-6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-3,4-dihydroquinazolin-2(1H)-one
CID 11853812
6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11854590
6-chloro-4-ethyl-5-fluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11855103
6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11856183
6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11856977
6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11856978
4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11856981
6-chloro-4-ethyl-3-methyl-4-phenyl-1H-quinazolin-2-one
CID 21755277
(S)-4-(6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinazolin-4-yl)benzonitrile
CID 46927979

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11854070) is 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is O=C1Nc2ccc(Cl)cc2C(c2ccc(Br)cc2)(C2CC2)N1CC(F)(F)F.
What is the InChIKey of 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is RPPOQQIFPDZQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF3N2O/c20-13-5-3-12(4-6-13)19(11-1-2-11)15-9-14(21)7-8-16(15)25-17(27)26(19)10-18(22,23)24/h3-9,11H,1-2,10H2,(H,25,27).
What are the key properties of 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 459.69 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11854070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).