6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione

C28H23F4N3O3S — CID 22716570

About 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione

6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione (PubChem CID 22716570) has the molecular formula C28H23F4N3O3S and a molecular weight of 557.57 g/mol. Its IUPAC name is 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione.

Molecular Properties

• Compound Name: 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
• PubChem CID: 22716570
• Molecular Formula: C28H23F4N3O3S
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.14
• IUPAC Name: 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
• SMILES: COc1cccc(-c2c3n(c(=O)n(CC(N)c4ccccc4)c2=O)C(c2ccccc2C(F)(F)F)CS3)c1F
• InChI: InChI=1S/C28H23F4N3O3S/c1-38-22-13-7-11-18(24(22)29)23-25(36)34(14-20(33)16-8-3-2-4-9-16)27(37)35-21(15-39-26(23)35)17-10-5-6-12-19(17)28(30,31)32/h2-13,20-21H,14-15,33H2,1H3
• InChIKey: SVRNGQLFVBWENT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 79.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?

The IUPAC name of 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione (CID 22716570) is 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione.

What is the SMILES notation for 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?

The canonical SMILES for 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione is COc1cccc(-c2c3n(c(=O)n(CC(N)c4ccccc4)c2=O)C(c2ccccc2C(F)(F)F)CS3)c1F.

What is the InChIKey of 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?

The InChIKey is SVRNGQLFVBWENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O3S/c1-38-22-13-7-11-18(24(22)29)23-25(36)34(14-20(33)16-8-3-2-4-9-16)27(37)35-21(15-39-26(23)35)17-10-5-6-12-19(17)28(30,31)32/h2-13,20-21H,14-15,33H2,1H3.

What are the key properties of 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?

6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione has a molecular weight of 557.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione is sourced from PubChem (CID 22716570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).