bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine

C125H121Br9F5N23O14S4 — CID 161447705

About bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine

bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine (PubChem CID 161447705) has the molecular formula C125H121Br9F5N23O14S4 and a molecular weight of 3111.88 g/mol. Its IUPAC name is bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine.

Molecular Properties

• Compound Name: bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine
• PubChem CID: 161447705
• Molecular Formula: C125H121Br9F5N23O14S4
• Molecular Weight: 3111.88 g/mol
• Exact Mass: 3101.09
• IUPAC Name: bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine
• SMILES: BrBr.CC1=C(Br)C(=O)N(Cc2ccccc2)S(=O)N1C.CC1=C(Br)C(=O)N(Cc2ccccc2)S(=O)N1C.CC1=C(Br)C(=O)NS(=O)N1.CC1=CC(=O)NS(=O)N1.CN1CC(O)C(=O)N(Cc2ccc(F)cc2)/C1=N/Cc1ccccc1.Cn1cc(Br)c(=O)n(Cc2ccc(F)cc2)/c1=N/Cc1ccccc1.Cn1cc(Br)c(=O)n(Cc2ccc(F)cc2)/c1=N/Cc1ccccc1.O=c1c(Br)cnc(NCc2ccccc2)n1Cc1ccc(F)cc1.O=c1c(Br)cnc(NCc2ccccc2)n1Cc1ccc(F)cc1
• InChI: InChI=1S/2C19H17BrFN3O.C19H20FN3O2.2C18H15BrFN3O.2C12H13BrN2O2S.C4H5BrN2O2S.C4H6N2O2S.Br2/c2*1-23-13-17(20)18(25)24(12-15-7-9-16(21)10-8-15)19(23)22-11-14-5-3-2-4-6-14;1-22-13-17(24)18(25)23(12-15-7-9-16(20)10-8-15)19(22)21-11-14-5-3-2-4-6-14;2*19-16-11-22-18(21-10-13-4-2-1-3-5-13)23(17(16)24)12-14-6-8-15(20)9-7-14;2*1-9-11(13)12(16)15(18(17)14(9)2)8-10-6-4-3-5-7-10;1-2-3(5)4(8)7-10(9)6-2;1-3-2-4(7)6-9(8)5-3;1-2/h2*2-10,13H,11-12H2,1H3;2-10,17,24H,11-13H2,1H3;2*1-9,11H,10,12H2,(H,21,22);2*3-7H,8H2,1-2H3;6H,1H3,(H,7,8);2,5H,1H3,(H,6,7);/b2*22-19+;21-19+
• InChIKey: WACMNNASKGBTPY-JILRSNKTSA-N
• XLogP: 21.22
• TPSA: 426.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3111.88
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine?

The IUPAC name of bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine (CID 161447705) is bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine.

What is the SMILES notation for bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine?

The canonical SMILES for bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine is BrBr.CC1=C(Br)C(=O)N(Cc2ccccc2)S(=O)N1C.CC1=C(Br)C(=O)N(Cc2ccccc2)S(=O)N1C.CC1=C(Br)C(=O)NS(=O)N1.CC1=CC(=O)NS(=O)N1.CN1CC(O)C(=O)N(Cc2ccc(F)cc2)/C1=N/Cc1ccccc1.Cn1cc(Br)c(=O)n(Cc2ccc(F)cc2)/c1=N/Cc1ccccc1.Cn1cc(Br)c(=O)n(Cc2ccc(F)cc2)/c1=N/Cc1ccccc1.O=c1c(Br)cnc(NCc2ccccc2)n1Cc1ccc(F)cc1.O=c1c(Br)cnc(NCc2ccccc2)n1Cc1ccc(F)cc1.

What is the InChIKey of bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine?

The InChIKey is WACMNNASKGBTPY-JILRSNKTSA-N. The full InChI is InChI=1S/2C19H17BrFN3O.C19H20FN3O2.2C18H15BrFN3O.2C12H13BrN2O2S.C4H5BrN2O2S.C4H6N2O2S.Br2/c2*1-23-13-17(20)18(25)24(12-15-7-9-16(21)10-8-15)19(23)22-11-14-5-3-2-4-6-14;1-22-13-17(24)18(25)23(12-15-7-9-16(20)10-8-15)19(22)21-11-14-5-3-2-4-6-14;2*19-16-11-22-18(21-10-13-4-2-1-3-5-13)23(17(16)24)12-14-6-8-15(20)9-7-14;2*1-9-11(13)12(16)15(18(17)14(9)2)8-10-6-4-3-5-7-10;1-2-3(5)4(8)7-10(9)6-2;1-3-2-4(7)6-9(8)5-3;1-2/h2*2-10,13H,11-12H2,1H3;2-10,17,24H,11-13H2,1H3;2*1-9,11H,10,12H2,(H,21,22);2*3-7H,8H2,1-2H3;6H,1H3,(H,7,8);2,5H,1H3,(H,6,7);/b2*22-19+;21-19+;;;;;;;.

What are the key properties of bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine?

bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine has a molecular weight of 3111.88 g/mol, XLogP of 21.22, 26 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one);bis(2-benzyl-4-bromo-5,6-dimethyl-1-oxo-1,2,6-thiadiazin-3-one);bis(2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one);2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one;4-bromo-3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;3-methyl-1-oxo-2H-1,2,6-thiadiazin-5-one;molecular bromine is sourced from PubChem (CID 161447705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).