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

C23H26N2O5Si — CID 155804190

IUPAC6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(CC#C[Si](C)(C)C)c(=O)n2C
InChIInChI=1S/C23H26N2O5Si/c1-14-15(21(28)20-17(26)8-6-9-18(20)27)10-11-16-19(14)22(29)25(23(30)24(16)2)12-7-13-31(3,4)5/h10-11,28H,6,8-9,12H2,1-5H3
InChIKeyJIBXIUJQTARSAT-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.48
Rot. Bonds2

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

6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione (PubChem CID 155804190) has the molecular formula C23H26N2O5Si and a molecular weight of 438.56 g/mol. Its IUPAC name is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione
PubChem CID155804190
Molecular FormulaC23H26N2O5Si
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(CC#C[Si](C)(C)C)c(=O)n2C
InChIInChI=1S/C23H26N2O5Si/c1-14-15(21(28)20-17(26)8-6-9-18(20)27)10-11-16-19(14)22(29)25(23(30)24(16)2)12-7-13-31(3,4)5/h10-11,28H,6,8-9,12H2,1-5H3
InChIKeyJIBXIUJQTARSAT-UHFFFAOYSA-N
XLogP2.48
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione?
The IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione (CID 155804190) is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione.
What is the SMILES notation for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione?
The canonical SMILES for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione is Cc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(CC#C[Si](C)(C)C)c(=O)n2C.
What is the InChIKey of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione?
The InChIKey is JIBXIUJQTARSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5Si/c1-14-15(21(28)20-17(26)8-6-9-18(20)27)10-11-16-19(14)22(29)25(23(30)24(16)2)12-7-13-31(3,4)5/h10-11,28H,6,8-9,12H2,1-5H3.
What are the key properties of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione?
6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione has a molecular weight of 438.56 g/mol, XLogP of 2.48, 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]-1,5-dimethyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione is sourced from PubChem (CID 155804190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).