6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc

C39H36Br2F6N8O9Zn — CID 159332577

About 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc

6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc (PubChem CID 159332577) has the molecular formula C39H36Br2F6N8O9Zn and a molecular weight of 1099.95 g/mol. Its IUPAC name is 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc.

Molecular Properties

• Compound Name: 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
• PubChem CID: 159332577
• Molecular Formula: C39H36Br2F6N8O9Zn
• Molecular Weight: 1099.95 g/mol
• Exact Mass: 1096.02
• IUPAC Name: 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
• SMILES: CCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Br)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Br)cnc21.O=CO.[Zn]
• InChI: InChI=1S/C19H16BrF3N4O4.C19H18BrF3N4O3.CH2O2.Zn/c1-26-16-15(17(29)27(18(26)30)5-2-6-31-10-28)12(13(20)9-25-16)7-11-3-4-14(24-8-11)19(21,22)23;1-3-4-7-27-17(29)14-13(11(20)9-25-16(14)26(2)18(27)30)15(28)10-5-6-12(24-8-10)19(21,22)23;2-1-3;/h3-4,8-10H,2,5-7H2,1H3;5-6,8-9,15,28H,3-4,7H2,1-2H3;1H,(H,2,3)
• InChIKey: LFDHCIHJSRZGRD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 223.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.95
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?

The IUPAC name of 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc (CID 159332577) is 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc.

What is the SMILES notation for 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?

The canonical SMILES for 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc is CCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Br)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Br)cnc21.O=CO.[Zn].

What is the InChIKey of 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?

The InChIKey is LFDHCIHJSRZGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N4O4.C19H18BrF3N4O3.CH2O2.Zn/c1-26-16-15(17(29)27(18(26)30)5-2-6-31-10-28)12(13(20)9-25-16)7-11-3-4-14(24-8-11)19(21,22)23;1-3-4-7-27-17(29)14-13(11(20)9-25-16(14)26(2)18(27)30)15(28)10-5-6-12(24-8-10)19(21,22)23;2-1-3;/h3-4,8-10H,2,5-7H2,1H3;5-6,8-9,15,28H,3-4,7H2,1-2H3;1H,(H,2,3);.

What are the key properties of 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?

6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc has a molecular weight of 1099.95 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-1-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc is sourced from PubChem (CID 159332577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).