4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C21H24BrF5N4OS — CID 170766510

About 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170766510) has the molecular formula C21H24BrF5N4OS and a molecular weight of 555.41 g/mol. Its IUPAC name is 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170766510
• Molecular Formula: C21H24BrF5N4OS
• Molecular Weight: 555.41 g/mol
• Exact Mass: 554.08
• IUPAC Name: 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2CCSCC2)c2cc(C(F)(F)F)c(Br)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C14H12BrF4N3OS.C7H12FN/c1-23-13-20-11-7(12(21-13)22-2-4-24-5-3-22)6-8(14(17,18)19)9(15)10(11)16;8-6-4-7-2-1-3-9(7)5-6/h6H,2-5H2,1H3;6-7H,1-5H2
• InChIKey: XXOLOMFXFCKZPE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 41.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.41
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170766510) is 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CCSCC2)c2cc(C(F)(F)F)c(Br)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is XXOLOMFXFCKZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF4N3OS.C7H12FN/c1-23-13-20-11-7(12(21-13)22-2-4-24-5-3-22)6-8(14(17,18)19)9(15)10(11)16;8-6-4-7-2-1-3-9(7)5-6/h6H,2-5H2,1H3;6-7H,1-5H2.

What are the key properties of 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 555.41 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170766510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).