6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione

C21H23FN2O5 — CID 147555968

IUPAC6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione
SMILESCCCn1c(=O)c2c(C)c(C(O)=C3C(=O)CCCC3=O)ccc2n(CCF)c1=O
InChIInChI=1S/C21H23FN2O5/c1-3-10-24-20(28)17-12(2)13(7-8-14(17)23(11-9-22)21(24)29)19(27)18-15(25)5-4-6-16(18)26/h7-8,27H,3-6,9-11H2,1-2H3
InChIKeySXMYUTLHOGIOPV-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.44
Rot. Bonds5

About 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione

6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione (PubChem CID 147555968) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione
PubChem CID147555968
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione
SMILESCCCn1c(=O)c2c(C)c(C(O)=C3C(=O)CCCC3=O)ccc2n(CCF)c1=O
InChIInChI=1S/C21H23FN2O5/c1-3-10-24-20(28)17-12(2)13(7-8-14(17)23(11-9-22)21(24)29)19(27)18-15(25)5-4-6-16(18)26/h7-8,27H,3-6,9-11H2,1-2H3
InChIKeySXMYUTLHOGIOPV-UHFFFAOYSA-N
XLogP2.44
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.44
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
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
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-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione?
The IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione (CID 147555968) is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione.
What is the SMILES notation for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione?
The canonical SMILES for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione is CCCn1c(=O)c2c(C)c(C(O)=C3C(=O)CCCC3=O)ccc2n(CCF)c1=O.
What is the InChIKey of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione?
The InChIKey is SXMYUTLHOGIOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-3-10-24-20(28)17-12(2)13(7-8-14(17)23(11-9-22)21(24)29)19(27)18-15(25)5-4-6-16(18)26/h7-8,27H,3-6,9-11H2,1-2H3.
What are the key properties of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione?
6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione has a molecular weight of 402.42 g/mol, XLogP of 2.44, 5 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-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione is sourced from PubChem (CID 147555968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).