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

C20H22N2O5 — CID 147735355

IUPAC6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione
SMILESCCCn1c(=O)c2c(C)c(C(O)=C3C(=O)CCCC3=O)ccc2n(C)c1=O
InChIInChI=1S/C20H22N2O5/c1-4-10-22-19(26)16-11(2)12(8-9-13(16)21(3)20(22)27)18(25)17-14(23)6-5-7-15(17)24/h8-9,25H,4-7,10H2,1-3H3
InChIKeyLCJGWNFHVFCAMX-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.01
Rot. Bonds3

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

6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione (PubChem CID 147735355) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione
PubChem CID147735355
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione
SMILESCCCn1c(=O)c2c(C)c(C(O)=C3C(=O)CCCC3=O)ccc2n(C)c1=O
InChIInChI=1S/C20H22N2O5/c1-4-10-22-19(26)16-11(2)12(8-9-13(16)21(3)20(22)27)18(25)17-14(23)6-5-7-15(17)24/h8-9,25H,4-7,10H2,1-3H3
InChIKeyLCJGWNFHVFCAMX-UHFFFAOYSA-N
XLogP2.01
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.01
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
3-Cyclopentyl-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 166694948

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione?
The IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione (CID 147735355) is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione.
What is the SMILES notation for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione?
The canonical SMILES for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione is CCCn1c(=O)c2c(C)c(C(O)=C3C(=O)CCCC3=O)ccc2n(C)c1=O.
What is the InChIKey of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione?
The InChIKey is LCJGWNFHVFCAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-4-10-22-19(26)16-11(2)12(8-9-13(16)21(3)20(22)27)18(25)17-14(23)6-5-7-15(17)24/h8-9,25H,4-7,10H2,1-3H3.
What are the key properties of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione?
6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-propylquinazoline-2,4-dione has a molecular weight of 370.41 g/mol, XLogP of 2.01, 3 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-propylquinazoline-2,4-dione is sourced from PubChem (CID 147735355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).