[3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate

C19H18BrF2N4O2PS — CID 143594435

IUPAC[3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate
SMILESNC1=NC(c2cccc(Br)c2)(c2cccc(OS(=O)C(F)(F)P)c2)C2=NCCCN12
InChIInChI=1S/C19H18BrF2N4O2PS/c20-14-6-1-4-12(10-14)18(16-24-8-3-9-26(16)17(23)25-18)13-5-2-7-15(11-13)28-30(27)19(21,22)29/h1-2,4-7,10-11H,3,8-9,29H2,(H2,23,25)
InChIKeyDUHVHTBFFKLIEG-UHFFFAOYSA-N
MW515.32 g/mol
LogP3.59
Rot. Bonds5

About [3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate

[3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate (PubChem CID 143594435) has the molecular formula C19H18BrF2N4O2PS and a molecular weight of 515.32 g/mol. Its IUPAC name is [3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate.

Molecular Properties

Compound Name[3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate
PubChem CID143594435
Molecular FormulaC19H18BrF2N4O2PS
Molecular Weight515.32 g/mol
Exact Mass514.00
IUPAC Name[3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate
SMILESNC1=NC(c2cccc(Br)c2)(c2cccc(OS(=O)C(F)(F)P)c2)C2=NCCCN12
InChIInChI=1S/C19H18BrF2N4O2PS/c20-14-6-1-4-12(10-14)18(16-24-8-3-9-26(16)17(23)25-18)13-5-2-7-15(11-13)28-30(27)19(21,22)29/h1-2,4-7,10-11H,3,8-9,29H2,(H2,23,25)
InChIKeyDUHVHTBFFKLIEG-UHFFFAOYSA-N
XLogP3.59
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate?
The IUPAC name of [3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate (CID 143594435) is [3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate.
What is the SMILES notation for [3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate?
The canonical SMILES for [3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate is NC1=NC(c2cccc(Br)c2)(c2cccc(OS(=O)C(F)(F)P)c2)C2=NCCCN12.
What is the InChIKey of [3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate?
The InChIKey is DUHVHTBFFKLIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2N4O2PS/c20-14-6-1-4-12(10-14)18(16-24-8-3-9-26(16)17(23)25-18)13-5-2-7-15(11-13)28-30(27)19(21,22)29/h1-2,4-7,10-11H,3,8-9,29H2,(H2,23,25).
What are the key properties of [3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate?
[3-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate has a molecular weight of 515.32 g/mol, XLogP of 3.59, 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-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] difluoro(phosphanyl)methanesulfinate is sourced from PubChem (CID 143594435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).