tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane

C20H27Cl2FN2O2Si — CID 169088955

IUPACtert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CCC(Oc2c(Cl)cc(F)c3cnc(Cl)nc23)CC1
InChIInChI=1S/C20H27Cl2FN2O2Si/c1-20(2,3)28(4,5)27-13-8-6-12(7-9-13)26-18-15(21)10-16(23)14-11-24-19(22)25-17(14)18/h10-13H,6-9H2,1-5H3
InChIKeyPIKYYPBDVFYWKU-UHFFFAOYSA-N
MW445.44 g/mol
LogP6.79
Rot. Bonds4

About tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane

tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane (PubChem CID 169088955) has the molecular formula C20H27Cl2FN2O2Si and a molecular weight of 445.44 g/mol. Its IUPAC name is tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane
PubChem CID169088955
Molecular FormulaC20H27Cl2FN2O2Si
Molecular Weight445.44 g/mol
Exact Mass444.12
IUPAC Nametert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CCC(Oc2c(Cl)cc(F)c3cnc(Cl)nc23)CC1
InChIInChI=1S/C20H27Cl2FN2O2Si/c1-20(2,3)28(4,5)27-13-8-6-12(7-9-13)26-18-15(21)10-16(23)14-11-24-19(22)25-17(14)18/h10-13H,6-9H2,1-5H3
InChIKeyPIKYYPBDVFYWKU-UHFFFAOYSA-N
XLogP6.79
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane (CID 169088955) is tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)OC1CCC(Oc2c(Cl)cc(F)c3cnc(Cl)nc23)CC1.
What is the InChIKey of tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane?
The InChIKey is PIKYYPBDVFYWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2FN2O2Si/c1-20(2,3)28(4,5)27-13-8-6-12(7-9-13)26-18-15(21)10-16(23)14-11-24-19(22)25-17(14)18/h10-13H,6-9H2,1-5H3.
What are the key properties of tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane?
tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane has a molecular weight of 445.44 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(2,7-dichloro-5-fluoroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 169088955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).