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

C49H56F6N6O13Zn — CID 161370351

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

3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc (PubChem CID 161370351) has the molecular formula C49H56F6N6O13Zn and a molecular weight of 1116.39 g/mol. Its IUPAC name is 3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc.

Molecular Properties

• Compound Name: 3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc
• PubChem CID: 161370351
• Molecular Formula: C49H56F6N6O13Zn
• Molecular Weight: 1116.39 g/mol
• Exact Mass: 1114.31
• IUPAC Name: 3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc
• SMILES: CC(C)CCc1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCOC=O)c(=O)n2C.CCCCn1c(=O)c2c(C(O)CC(C)C)c(Oc3cccc(OC(F)(F)F)c3)cnc2n(C)c1=O.O=CO.[Zn]
• InChI: InChI=1S/C24H26F3N3O6.C24H28F3N3O5.CH2O2.Zn/c1-15(2)8-9-18-19(35-16-6-4-7-17(12-16)36-24(25,26)27)13-28-21-20(18)22(32)30(23(33)29(21)3)10-5-11-34-14-31;1-5-6-10-30-22(32)20-19(17(31)11-14(2)3)18(13-28-21(20)29(4)23(30)33)34-15-8-7-9-16(12-15)35-24(25,26)27;2-1-3;/h4,6-7,12-15H,5,8-11H2,1-3H3;7-9,12-14,17,31H,5-6,10-11H2,1-4H3;1H,(H,2,3)
• InChIKey: VQJNQAKZLSAXFB-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 234.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.39
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc?

The IUPAC name of 3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc (CID 161370351) is 3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc.

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

The canonical SMILES for 3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc is CC(C)CCc1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCOC=O)c(=O)n2C.CCCCn1c(=O)c2c(C(O)CC(C)C)c(Oc3cccc(OC(F)(F)F)c3)cnc2n(C)c1=O.O=CO.[Zn].

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

The InChIKey is VQJNQAKZLSAXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O6.C24H28F3N3O5.CH2O2.Zn/c1-15(2)8-9-18-19(35-16-6-4-7-17(12-16)36-24(25,26)27)13-28-21-20(18)22(32)30(23(33)29(21)3)10-5-11-34-14-31;1-5-6-10-30-22(32)20-19(17(31)11-14(2)3)18(13-28-21(20)29(4)23(30)33)34-15-8-7-9-16(12-15)35-24(25,26)27;2-1-3;/h4,6-7,12-15H,5,8-11H2,1-3H3;7-9,12-14,17,31H,5-6,10-11H2,1-4H3;1H,(H,2,3);.

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

3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc has a molecular weight of 1116.39 g/mol, XLogP of 8.30, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc is sourced from PubChem (CID 161370351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).