[3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate

C25H20ClF3N4O2S — CID 143594446

About [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate

[3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate (PubChem CID 143594446) has the molecular formula C25H20ClF3N4O2S and a molecular weight of 532.98 g/mol. Its IUPAC name is [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate.

Molecular Properties

• Compound Name: [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate
• PubChem CID: 143594446
• Molecular Formula: C25H20ClF3N4O2S
• Molecular Weight: 532.98 g/mol
• Exact Mass: 532.09
• IUPAC Name: [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate
• SMILES: NC1=NC(c2cccc(OS(=O)C(F)(F)F)c2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCCN12
• InChI: InChI=1S/C25H20ClF3N4O2S/c26-20-9-2-6-17(14-20)16-5-1-7-18(13-16)24(22-31-11-4-12-33(22)23(30)32-24)19-8-3-10-21(15-19)35-36(34)25(27,28)29/h1-3,5-10,13-15H,4,11-12H2,(H2,30,32)
• InChIKey: LNXZMGNFOJAKNF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.98
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate?

The IUPAC name of [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate (CID 143594446) is [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate.

What is the SMILES notation for [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate?

The canonical SMILES for [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate is NC1=NC(c2cccc(OS(=O)C(F)(F)F)c2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCCN12.

What is the InChIKey of [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate?

The InChIKey is LNXZMGNFOJAKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2S/c26-20-9-2-6-17(14-20)16-5-1-7-18(13-16)24(22-31-11-4-12-33(22)23(30)32-24)19-8-3-10-21(15-19)35-36(34)25(27,28)29/h1-3,5-10,13-15H,4,11-12H2,(H2,30,32).

What are the key properties of [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate?

[3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate has a molecular weight of 532.98 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfinate is sourced from PubChem (CID 143594446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).