7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one

C37H39Cl2F5N4O4Si — CID 165406098

About 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one (PubChem CID 165406098) has the molecular formula C37H39Cl2F5N4O4Si and a molecular weight of 797.72 g/mol. Its IUPAC name is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one
• PubChem CID: 165406098
• Molecular Formula: C37H39Cl2F5N4O4Si
• Molecular Weight: 797.72 g/mol
• Exact Mass: 796.20
• IUPAC Name: 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3=CC4=NC(Cl)N(COCC[Si](C)(C)C)C(=O)C4=C(F)C3(F)Cl)n2)cc1
• InChI: InChI=1S/C37H39Cl2F5N4O4Si/c1-22-17-29(47(19-23-7-11-25(50-2)12-8-23)20-24-9-13-26(51-3)14-10-24)46-32(31(22)37(42,43)44)27-18-28-30(33(40)36(27,39)41)34(49)48(35(38)45-28)21-52-15-16-53(4,5)6/h7-14,17-18,35H,15-16,19-21H2,1-6H3
• InChIKey: PNFRJBUVNXIWLK-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 76.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.72
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one?

The IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one (CID 165406098) is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one.

What is the SMILES notation for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one?

The canonical SMILES for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3=CC4=NC(Cl)N(COCC[Si](C)(C)C)C(=O)C4=C(F)C3(F)Cl)n2)cc1.

What is the InChIKey of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one?

The InChIKey is PNFRJBUVNXIWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl2F5N4O4Si/c1-22-17-29(47(19-23-7-11-25(50-2)12-8-23)20-24-9-13-26(51-3)14-10-24)46-32(31(22)37(42,43)44)27-18-28-30(33(40)36(27,39)41)34(49)48(35(38)45-28)21-52-15-16-53(4,5)6/h7-14,17-18,35H,15-16,19-21H2,1-6H3.

What are the key properties of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one?

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one has a molecular weight of 797.72 g/mol, XLogP of 9.28, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one is sourced from PubChem (CID 165406098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).