6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione

C22H18N2O5 — CID 163321774

IUPAC6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione
SMILESCn1c(=O)n(-c2ccccc2)c(=O)c2cc(C(O)=C3C(=O)CCCC3=O)ccc21
InChIInChI=1S/C22H18N2O5/c1-23-16-11-10-13(20(27)19-17(25)8-5-9-18(19)26)12-15(16)21(28)24(22(23)29)14-6-3-2-4-7-14/h2-4,6-7,10-12,27H,5,8-9H2,1H3
InChIKeyFHIXNACXLSAVNR-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.28
Rot. Bonds2

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

6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione (PubChem CID 163321774) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione
PubChem CID163321774
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione
SMILESCn1c(=O)n(-c2ccccc2)c(=O)c2cc(C(O)=C3C(=O)CCCC3=O)ccc21
InChIInChI=1S/C22H18N2O5/c1-23-16-11-10-13(20(27)19-17(25)8-5-9-18(19)26)12-15(16)21(28)24(22(23)29)14-6-3-2-4-7-14/h2-4,6-7,10-12,27H,5,8-9H2,1H3
InChIKeyFHIXNACXLSAVNR-UHFFFAOYSA-N
XLogP2.28
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.28
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

4-((1-Methyl-2,4-dioxo-6-(3-phenylprop-1-YN-1-YL)-1,4-dihydroquinazolin-3(2H)-YL)methyl)benzoic acid
CID 10224181
6-(2,6-Dioxocyclohexanecarbonyl)-1-ethyl-3-(2-methylphenyl)quinazoline-2,4-dione
CID 137661969
3-(2,6-Dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 135747573
15-[2-(Dimethylamino)ethyl]-10-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,5,7,9,11,13(17)-hexaene-4,14,16-trione
CID 135462408
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
1,5-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

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione?
The IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione (CID 163321774) is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione.
What is the SMILES notation for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione?
The canonical SMILES for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione is Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(C(O)=C3C(=O)CCCC3=O)ccc21.
What is the InChIKey of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione?
The InChIKey is FHIXNACXLSAVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-23-16-11-10-13(20(27)19-17(25)8-5-9-18(19)26)12-15(16)21(28)24(22(23)29)14-6-3-2-4-7-14/h2-4,6-7,10-12,27H,5,8-9H2,1H3.
What are the key properties of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione?
6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methyl-3-phenylquinazoline-2,4-dione has a molecular weight of 390.40 g/mol, XLogP of 2.28, 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-methyl-3-phenylquinazoline-2,4-dione is sourced from PubChem (CID 163321774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).