6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

C35H53F3N4O5Si2 — CID 90257640

IUPAC6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCOc1cc(-c2ccccc2COCCN2CCN(CC(F)(F)F)CC2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12
InChIInChI=1S/C35H53F3N4O5Si2/c1-48(2,3)19-17-45-26-42-25-39-33-31(34(42)43)21-29(22-32(33)47-27-46-18-20-49(4,5)6)30-10-8-7-9-28(30)23-44-16-15-40-11-13-41(14-12-40)24-35(36,37)38/h7-10,21-22,25H,11-20,23-24,26-27H2,1-6H3
InChIKeyBMJBEXYEMDJZDM-UHFFFAOYSA-N
MW723.00 g/mol
LogP6.76
Rot. Bonds18

About 6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (PubChem CID 90257640) has the molecular formula C35H53F3N4O5Si2 and a molecular weight of 723.00 g/mol. Its IUPAC name is 6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
PubChem CID90257640
Molecular FormulaC35H53F3N4O5Si2
Molecular Weight723.00 g/mol
Exact Mass722.35
IUPAC Name6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCOc1cc(-c2ccccc2COCCN2CCN(CC(F)(F)F)CC2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12
InChIInChI=1S/C35H53F3N4O5Si2/c1-48(2,3)19-17-45-26-42-25-39-33-31(34(42)43)21-29(22-32(33)47-27-46-18-20-49(4,5)6)30-10-8-7-9-28(30)23-44-16-15-40-11-13-41(14-12-40)24-35(36,37)38/h7-10,21-22,25H,11-20,23-24,26-27H2,1-6H3
InChIKeyBMJBEXYEMDJZDM-UHFFFAOYSA-N
XLogP6.76
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.00
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The IUPAC name of 6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (CID 90257640) is 6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
What is the SMILES notation for 6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The canonical SMILES for 6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is C[Si](C)(C)CCOCOc1cc(-c2ccccc2COCCN2CCN(CC(F)(F)F)CC2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12.
What is the InChIKey of 6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The InChIKey is BMJBEXYEMDJZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53F3N4O5Si2/c1-48(2,3)19-17-45-26-42-25-39-33-31(34(42)43)21-29(22-32(33)47-27-46-18-20-49(4,5)6)30-10-8-7-9-28(30)23-44-16-15-40-11-13-41(14-12-40)24-35(36,37)38/h7-10,21-22,25H,11-20,23-24,26-27H2,1-6H3.
What are the key properties of 6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one has a molecular weight of 723.00 g/mol, XLogP of 6.76, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is sourced from PubChem (CID 90257640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).