6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione

C24H19F3N2O5 — CID 122505434

IUPAC6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2C
InChIInChI=1S/C24H19F3N2O5/c1-12-13(21(32)20-17(30)8-5-9-18(20)31)10-11-16-19(12)22(33)29(23(34)28(16)2)15-7-4-3-6-14(15)24(25,26)27/h3-4,6-7,10-11,32H,5,8-9H2,1-2H3
InChIKeyPJLOSEBLXOPBHV-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.61
Rot. Bonds2

About 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione

6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione (PubChem CID 122505434) has the molecular formula C24H19F3N2O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione
PubChem CID122505434
Molecular FormulaC24H19F3N2O5
Molecular Weight472.42 g/mol
Exact Mass472.12
IUPAC Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2C
InChIInChI=1S/C24H19F3N2O5/c1-12-13(21(32)20-17(30)8-5-9-18(20)31)10-11-16-19(12)22(33)29(23(34)28(16)2)15-7-4-3-6-14(15)24(25,26)27/h3-4,6-7,10-11,32H,5,8-9H2,1-2H3
InChIKeyPJLOSEBLXOPBHV-UHFFFAOYSA-N
XLogP3.61
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-Dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 135747573
1,5-Dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 135747572
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione
CID 155804190
1-Methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
CID 163321774
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
CID 163321775
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione
CID 163321777
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
CID 163321778
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
CID 163321779
2-[Hydroxy-[5-methyl-4-oxo-3-phenyl-2-(trifluoromethyl)quinazolin-6-yl]methylidene]cyclohexane-1,3-dione
CID 163321780
3-[(4-Fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 169488771
3-(4-Fluorophenyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 172420240
7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione
CID 172636437

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione?
The IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione (CID 122505434) is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione.
What is the SMILES notation for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione?
The canonical SMILES for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione is Cc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2C.
What is the InChIKey of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione?
The InChIKey is PJLOSEBLXOPBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5/c1-12-13(21(32)20-17(30)8-5-9-18(20)31)10-11-16-19(12)22(33)29(23(34)28(16)2)15-7-4-3-6-14(15)24(25,26)27/h3-4,6-7,10-11,32H,5,8-9H2,1-2H3.
What are the key properties of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione?
6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione has a molecular weight of 472.42 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione is sourced from PubChem (CID 122505434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).