2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one

C98H88F15N17O11 — CID 159598238

About 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one

2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 159598238) has the molecular formula C98H88F15N17O11 and a molecular weight of 1964.86 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
• PubChem CID: 159598238
• Molecular Formula: C98H88F15N17O11
• Molecular Weight: 1964.86 g/mol
• Exact Mass: 1963.66
• IUPAC Name: 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
• SMILES: COc1cc(C)c(Nc2nc(=O)c(C)nn2Cc2cc(C)cc(F)c2)cc1OC.COc1cc(C)c(Nc2nc(=O)cnn2Cc2cc(F)c(C)c(F)c2)cc1OC.COc1ccc(F)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1.COc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(C)cc(F)c2)c(C)c1F.Cc1ccc(F)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(C)c(F)c1
• InChI: InChI=1S/C21H23FN4O3.C20H18F3N3O2.C20H20F2N4O3.C19H15F4N3O.C18H12F5N3O2/c1-12-6-15(9-16(22)7-12)11-26-21(24-20(27)14(3)25-26)23-17-10-19(29-5)18(28-4)8-13(17)2;1-11-6-13(8-14(21)7-11)9-26-10-15(22)19(27)25-20(26)24-16-4-5-17(28-3)18(23)12(16)2;1-11-5-17(28-3)18(29-4)8-16(11)24-20-25-19(27)9-23-26(20)10-13-6-14(21)12(2)15(22)7-13;1-10-3-4-13(20)7-17(10)24-19-25-18(27)16(23)9-26(19)8-12-5-14(21)11(2)15(22)6-12;1-28-10-2-3-11(19)15(6-10)24-18-25-17(27)14(22)8-26(18)7-9-4-12(20)16(23)13(21)5-9/h6-10H,11H2,1-5H3,(H,23,24,27);4-8,10H,9H2,1-3H3,(H,24,25,27);5-9H,10H2,1-4H3,(H,24,25,27);3-7,9H,8H2,1-2H3,(H,24,25,27);2-6,8H,7H2,1H3,(H,24,25,27)
• InChIKey: MLCXSIHIJLWMSS-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 315.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.86
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one?

The IUPAC name of 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one (CID 159598238) is 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one.

What is the SMILES notation for 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one?

The canonical SMILES for 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)c(C)nn2Cc2cc(C)cc(F)c2)cc1OC.COc1cc(C)c(Nc2nc(=O)cnn2Cc2cc(F)c(C)c(F)c2)cc1OC.COc1ccc(F)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1.COc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(C)cc(F)c2)c(C)c1F.Cc1ccc(F)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(C)c(F)c1.

What is the InChIKey of 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one?

The InChIKey is MLCXSIHIJLWMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3.C20H18F3N3O2.C20H20F2N4O3.C19H15F4N3O.C18H12F5N3O2/c1-12-6-15(9-16(22)7-12)11-26-21(24-20(27)14(3)25-26)23-17-10-19(29-5)18(28-4)8-13(17)2;1-11-6-13(8-14(21)7-11)9-26-10-15(22)19(27)25-20(26)24-16-4-5-17(28-3)18(23)12(16)2;1-11-5-17(28-3)18(29-4)8-16(11)24-20-25-19(27)9-23-26(20)10-13-6-14(21)12(2)15(22)7-13;1-10-3-4-13(20)7-17(10)24-19-25-18(27)16(23)9-26(19)8-12-5-14(21)11(2)15(22)6-12;1-28-10-2-3-11(19)15(6-10)24-18-25-17(27)14(22)8-26(18)7-9-4-12(20)16(23)13(21)5-9/h6-10H,11H2,1-5H3,(H,23,24,27);4-8,10H,9H2,1-3H3,(H,24,25,27);5-9H,10H2,1-4H3,(H,24,25,27);3-7,9H,8H2,1-2H3,(H,24,25,27);2-6,8H,7H2,1H3,(H,24,25,27).

What are the key properties of 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one?

2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 1964.86 g/mol, XLogP of 18.88, 26 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 159598238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).