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

C25H20ClF3N4O3S — CID 24992362

IUPAC[3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate
SMILESNC1=NC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCCN12
InChIInChI=1S/C25H20ClF3N4O3S/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)36-37(34,35)25(27,28)29/h1-3,5-10,13-15H,4,11-12H2,(H2,30,32)
InChIKeyRDMMKTDOYKXIOZ-UHFFFAOYSA-N
MW548.97 g/mol
LogP4.91
Rot. Bonds5

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

[3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate (PubChem CID 24992362) has the molecular formula C25H20ClF3N4O3S and a molecular weight of 548.97 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] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate
PubChem CID24992362
Molecular FormulaC25H20ClF3N4O3S
Molecular Weight548.97 g/mol
Exact Mass548.09
IUPAC Name[3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate
SMILESNC1=NC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCCN12
InChIInChI=1S/C25H20ClF3N4O3S/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)36-37(34,35)25(27,28)29/h1-3,5-10,13-15H,4,11-12H2,(H2,30,32)
InChIKeyRDMMKTDOYKXIOZ-UHFFFAOYSA-N
XLogP4.91
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.97
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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] trifluoromethanesulfonate?
The IUPAC name of [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate (CID 24992362) is [3-[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 [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[6-amino-8-[3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate is NC1=NC(c2cccc(OS(=O)(=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] trifluoromethanesulfonate?
The InChIKey is RDMMKTDOYKXIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3S/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)36-37(34,35)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] trifluoromethanesulfonate?
[3-[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 548.97 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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] trifluoromethanesulfonate is sourced from PubChem (CID 24992362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).