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

C25H24N2O5 — CID 163321777

IUPAC6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(CCc1ccccc1)c(=O)n2C
InChIInChI=1S/C25H24N2O5/c1-15-17(23(30)22-19(28)9-6-10-20(22)29)11-12-18-21(15)24(31)27(25(32)26(18)2)14-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,30H,6,9-10,13-14H2,1-2H3
InChIKeyWMZIBCPMHJPEQF-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.84
Rot. Bonds4

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

6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione (PubChem CID 163321777) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione
PubChem CID163321777
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(CCc1ccccc1)c(=O)n2C
InChIInChI=1S/C25H24N2O5/c1-15-17(23(30)22-19(28)9-6-10-20(22)29)11-12-18-21(15)24(31)27(25(32)26(18)2)14-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,30H,6,9-10,13-14H2,1-2H3
InChIKeyWMZIBCPMHJPEQF-UHFFFAOYSA-N
XLogP2.84
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.84
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione?
The IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione (CID 163321777) is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione.
What is the SMILES notation for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione?
The canonical SMILES for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione is Cc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(CCc1ccccc1)c(=O)n2C.
What is the InChIKey of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione?
The InChIKey is WMZIBCPMHJPEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-15-17(23(30)22-19(28)9-6-10-20(22)29)11-12-18-21(15)24(31)27(25(32)26(18)2)14-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,30H,6,9-10,13-14H2,1-2H3.
What are the key properties of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione?
6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione has a molecular weight of 432.48 g/mol, XLogP of 2.84, 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]-1,5-dimethyl-3-(2-phenylethyl)quinazoline-2,4-dione is sourced from PubChem (CID 163321777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).