6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione

C21H21F3N2O5 — CID 146989444

IUPAC6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
SMILESCCCn1c(=O)c2c(C)c(C(O)=C3C(=O)CCCC3=O)ccc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C21H21F3N2O5/c1-3-9-25-19(30)16-11(2)12(18(29)17-14(27)5-4-6-15(17)28)7-8-13(16)26(20(25)31)10-21(22,23)24/h7-8,29H,3-6,9-10H2,1-2H3
InChIKeyRROIGISMIBRISS-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.04
Rot. Bonds4

About 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione

6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione (PubChem CID 146989444) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
PubChem CID146989444
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
SMILESCCCn1c(=O)c2c(C)c(C(O)=C3C(=O)CCCC3=O)ccc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C21H21F3N2O5/c1-3-9-25-19(30)16-11(2)12(18(29)17-14(27)5-4-6-15(17)28)7-8-13(16)26(20(25)31)10-21(22,23)24/h7-8,29H,3-6,9-10H2,1-2H3
InChIKeyRROIGISMIBRISS-UHFFFAOYSA-N
XLogP3.04
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.04
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
4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepine-2,5-dione
CID 172420241

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
The IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione (CID 146989444) is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione.
What is the SMILES notation for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
The canonical SMILES for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione is CCCn1c(=O)c2c(C)c(C(O)=C3C(=O)CCCC3=O)ccc2n(CC(F)(F)F)c1=O.
What is the InChIKey of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
The InChIKey is RROIGISMIBRISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-3-9-25-19(30)16-11(2)12(18(29)17-14(27)5-4-6-15(17)28)7-8-13(16)26(20(25)31)10-21(22,23)24/h7-8,29H,3-6,9-10H2,1-2H3.
What are the key properties of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione has a molecular weight of 438.40 g/mol, XLogP of 3.04, 4 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]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione is sourced from PubChem (CID 146989444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).