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

C27H28N2O5 — CID 163321779

IUPAC6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(CCCCc1ccccc1)c(=O)n2C
InChIInChI=1S/C27H28N2O5/c1-17-19(25(32)24-21(30)12-8-13-22(24)31)14-15-20-23(17)26(33)29(27(34)28(20)2)16-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,32H,6-8,11-13,16H2,1-2H3
InChIKeyXCPURFORJCYMDW-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.62
Rot. Bonds6

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

6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione (PubChem CID 163321779) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione
PubChem CID163321779
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(CCCCc1ccccc1)c(=O)n2C
InChIInChI=1S/C27H28N2O5/c1-17-19(25(32)24-21(30)12-8-13-22(24)31)14-15-20-23(17)26(33)29(27(34)28(20)2)16-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,32H,6-8,11-13,16H2,1-2H3
InChIKeyXCPURFORJCYMDW-UHFFFAOYSA-N
XLogP3.62
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione with MolForge

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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
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
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]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione?
The IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione (CID 163321779) is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione.
What is the SMILES notation for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione?
The canonical SMILES for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione is Cc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(CCCCc1ccccc1)c(=O)n2C.
What is the InChIKey of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione?
The InChIKey is XCPURFORJCYMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-17-19(25(32)24-21(30)12-8-13-22(24)31)14-15-20-23(17)26(33)29(27(34)28(20)2)16-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,32H,6-8,11-13,16H2,1-2H3.
What are the key properties of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione?
6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(4-phenylbutyl)quinazoline-2,4-dione has a molecular weight of 460.53 g/mol, XLogP of 3.62, 6 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-(4-phenylbutyl)quinazoline-2,4-dione is sourced from PubChem (CID 163321779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).