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

C17H20ClF3N2O — CID 11856981

IUPAC4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCCCC1(C2CC2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C17H20ClF3N2O/c1-2-3-8-16(11-4-5-11)13-9-12(18)6-7-14(13)22-15(24)23(16)10-17(19,20)21/h6-7,9,11H,2-5,8,10H2,1H3,(H,22,24)
InChIKeyXXZFRIHMYZXKQE-UHFFFAOYSA-N
MW360.81 g/mol
LogP5.55
Rot. Bonds5

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

4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11856981) has the molecular formula C17H20ClF3N2O and a molecular weight of 360.81 g/mol. Its IUPAC name is 4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11856981
Molecular FormulaC17H20ClF3N2O
Molecular Weight360.81 g/mol
Exact Mass360.12
IUPAC Name4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCCCC1(C2CC2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C17H20ClF3N2O/c1-2-3-8-16(11-4-5-11)13-9-12(18)6-7-14(13)22-15(24)23(16)10-17(19,20)21/h6-7,9,11H,2-5,8,10H2,1H3,(H,22,24)
InChIKeyXXZFRIHMYZXKQE-UHFFFAOYSA-N
XLogP5.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.81
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

Dpc 961
CID 474120
Dpc 083
CID 5327770
6-Chloro-4-cyclopropyl-4-(2-phenylethynyl)-1,3-dihydroquinazolin-2-one
CID 455475
6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477003
4-But-1-ynyl-6-chloro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 477004
6-Chloro-4-(3-methylbut-1-yn-1-yl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477005
6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477006
5-Chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 478282
6-Chloro-4-(2-cyclopropylethynyl)-5-fluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 478287
6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 44399582
3-(4-Chloro-2-methylphenyl)-1,1-dibutylurea
CID 4347087
N-(4-chlorophenyl)-N'-[3-(3,4-dihydro-2(1H)-isoquinolinyl)propyl]urea
CID 2214231

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11856981) is 4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is CCCCC1(C2CC2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F.
What is the InChIKey of 4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is XXZFRIHMYZXKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O/c1-2-3-8-16(11-4-5-11)13-9-12(18)6-7-14(13)22-15(24)23(16)10-17(19,20)21/h6-7,9,11H,2-5,8,10H2,1H3,(H,22,24).
What are the key properties of 4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 360.81 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11856981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).