3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione

C27H25F4N5O4 — CID 56595724

About 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione

3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione (PubChem CID 56595724) has the molecular formula C27H25F4N5O4 and a molecular weight of 559.52 g/mol. Its IUPAC name is 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione
• PubChem CID: 56595724
• Molecular Formula: C27H25F4N5O4
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.18
• IUPAC Name: 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione
• SMILES: COc1cc(F)c(Cn2c(=O)nc(NCc3cnc(C)cc3C)n(Cc3ccc(OC(F)F)cc3)c2=O)c(F)c1
• InChI: InChI=1S/C27H25F4N5O4/c1-15-8-16(2)32-11-18(15)12-33-25-34-26(37)36(14-21-22(28)9-20(39-3)10-23(21)29)27(38)35(25)13-17-4-6-19(7-5-17)40-24(30)31/h4-11,24H,12-14H2,1-3H3,(H,33,34,37)
• InChIKey: RVCHRRVTYUYJKG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione?

The IUPAC name of 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione (CID 56595724) is 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione is COc1cc(F)c(Cn2c(=O)nc(NCc3cnc(C)cc3C)n(Cc3ccc(OC(F)F)cc3)c2=O)c(F)c1.

What is the InChIKey of 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione?

The InChIKey is RVCHRRVTYUYJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O4/c1-15-8-16(2)32-11-18(15)12-33-25-34-26(37)36(14-21-22(28)9-20(39-3)10-23(21)29)27(38)35(25)13-17-4-6-19(7-5-17)40-24(30)31/h4-11,24H,12-14H2,1-3H3,(H,33,34,37).

What are the key properties of 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione?

3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione has a molecular weight of 559.52 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-6-[(4,6-dimethyl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 56595724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).