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

C27H24ClF3N4O5S — CID 24992033

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

acetic acid;[4-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate (PubChem CID 24992033) has the molecular formula C27H24ClF3N4O5S and a molecular weight of 609.03 g/mol. Its IUPAC name is acetic acid;[4-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: acetic acid;[4-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate
• PubChem CID: 24992033
• Molecular Formula: C27H24ClF3N4O5S
• Molecular Weight: 609.03 g/mol
• Exact Mass: 608.11
• IUPAC Name: acetic acid;[4-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate
• SMILES: CC(=O)O.NC1=NC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCCN12
• InChI: InChI=1S/C25H20ClF3N4O3S.C2H4O2/c26-20-7-2-5-17(15-20)16-4-1-6-19(14-16)24(22-31-12-3-13-33(22)23(30)32-24)18-8-10-21(11-9-18)36-37(34,35)25(27,28)29;1-2(3)4/h1-2,4-11,14-15H,3,12-13H2,(H2,30,32);1H3,(H,3,4)
• InChIKey: HUIBFVBJLWBEQX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 134.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.03
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of acetic acid;[4-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate (CID 24992033) is acetic acid;[4-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate.

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

The canonical SMILES for acetic acid;[4-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate is CC(=O)O.NC1=NC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCCN12.

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

The InChIKey is HUIBFVBJLWBEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3S.C2H4O2/c26-20-7-2-5-17(15-20)16-4-1-6-19(14-16)24(22-31-12-3-13-33(22)23(30)32-24)18-8-10-21(11-9-18)36-37(34,35)25(27,28)29;1-2(3)4/h1-2,4-11,14-15H,3,12-13H2,(H2,30,32);1H3,(H,3,4).

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

acetic acid;[4-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 609.03 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[4-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 24992033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).