8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione

C21H18BrF2N3O2S — CID 59837913

IUPAC8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione
SMILESFC(F)Oc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC4(CN=C32)COC4)cc1
InChIInChI=1S/C21H18BrF2N3O2S/c22-15-3-1-2-14(8-15)21(13-4-6-16(7-5-13)29-18(23)24)17-25-9-20(11-28-12-20)10-27(17)19(30)26-21/h1-8,18H,9-12H2,(H,26,30)
InChIKeyBVEVVGURODCWHT-UHFFFAOYSA-N
MW494.36 g/mol
LogP3.91
Rot. Bonds4

About 8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione

8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione (PubChem CID 59837913) has the molecular formula C21H18BrF2N3O2S and a molecular weight of 494.36 g/mol. Its IUPAC name is 8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione.

Molecular Properties

Compound Name8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione
PubChem CID59837913
Molecular FormulaC21H18BrF2N3O2S
Molecular Weight494.36 g/mol
Exact Mass493.03
IUPAC Name8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione
SMILESFC(F)Oc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC4(CN=C32)COC4)cc1
InChIInChI=1S/C21H18BrF2N3O2S/c22-15-3-1-2-14(8-15)21(13-4-6-16(7-5-13)29-18(23)24)17-25-9-20(11-28-12-20)10-27(17)19(30)26-21/h1-8,18H,9-12H2,(H,26,30)
InChIKeyBVEVVGURODCWHT-UHFFFAOYSA-N
XLogP3.91
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione?
The IUPAC name of 8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione (CID 59837913) is 8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione.
What is the SMILES notation for 8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione?
The canonical SMILES for 8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione is FC(F)Oc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC4(CN=C32)COC4)cc1.
What is the InChIKey of 8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione?
The InChIKey is BVEVVGURODCWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O2S/c22-15-3-1-2-14(8-15)21(13-4-6-16(7-5-13)29-18(23)24)17-25-9-20(11-28-12-20)10-27(17)19(30)26-21/h1-8,18H,9-12H2,(H,26,30).
What are the key properties of 8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione?
8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione has a molecular weight of 494.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione is sourced from PubChem (CID 59837913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).