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

C55H46F12N6O11Zn — CID 158442618

IUPAC3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.O=CO.[Zn]
InChIInChI=1S/C27H21F6N3O5.C27H23F6N3O4.CH2O2.Zn/c1-35-23-22(24(38)36(25(35)39)10-3-11-40-15-37)20(12-16-6-8-17(9-7-16)26(28,29)30)21(14-34-23)41-19-5-2-4-18(13-19)27(31,32)33;1-3-4-12-36-24(38)21-20(22(37)15-8-10-16(11-9-15)26(28,29)30)19(14-34-23(21)35(2)25(36)39)40-18-7-5-6-17(13-18)27(31,32)33;2-1-3;/h2,4-9,13-15H,3,10-12H2,1H3;5-11,13-14,22,37H,3-4,12H2,1-2H3;1H,(H,2,3);
InChIKeyHCZQEFLMIKZJMY-UHFFFAOYSA-N
MW1260.37 g/mol
LogP10.58
Rot. Bonds16

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

3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc (PubChem CID 158442618) has the molecular formula C55H46F12N6O11Zn and a molecular weight of 1260.37 g/mol. Its IUPAC name is 3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc.

Molecular Properties

Compound Name3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc
PubChem CID158442618
Molecular FormulaC55H46F12N6O11Zn
Molecular Weight1260.37 g/mol
Exact Mass1258.23
IUPAC Name3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.O=CO.[Zn]
InChIInChI=1S/C27H21F6N3O5.C27H23F6N3O4.CH2O2.Zn/c1-35-23-22(24(38)36(25(35)39)10-3-11-40-15-37)20(12-16-6-8-17(9-7-16)26(28,29)30)21(14-34-23)41-19-5-2-4-18(13-19)27(31,32)33;1-3-4-12-36-24(38)21-20(22(37)15-8-10-16(11-9-15)26(28,29)30)19(14-34-23(21)35(2)25(36)39)40-18-7-5-6-17(13-18)27(31,32)33;2-1-3;/h2,4-9,13-15H,3,10-12H2,1H3;5-11,13-14,22,37H,3-4,12H2,1-2H3;1H,(H,2,3);
InChIKeyHCZQEFLMIKZJMY-UHFFFAOYSA-N
XLogP10.58
TPSA216.07 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.37
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}

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

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Related Compounds

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
3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate
CID 163497718
3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate
CID 118875886
3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate
CID 118900403
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione
CID 118875495
6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 145017428
5-benzyl-1-methyl-6-propan-2-yloxy-3-propylpyrido[2,3-d]pyrimidine-2,4-dione
CID 145017403
5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 118875550
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione
CID 118875505
5-benzyl-6-(3-fluorophenyl)-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[[5-(trifluoromethoxy)-3-pyridinyl]oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 163604451
6-(3-fluorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 145017535
5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122543918

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc?
The IUPAC name of 3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc (CID 158442618) is 3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc.
What is the SMILES notation for 3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc?
The canonical SMILES for 3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc is CCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.O=CO.[Zn].
What is the InChIKey of 3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc?
The InChIKey is HCZQEFLMIKZJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N3O5.C27H23F6N3O4.CH2O2.Zn/c1-35-23-22(24(38)36(25(35)39)10-3-11-40-15-37)20(12-16-6-8-17(9-7-16)26(28,29)30)21(14-34-23)41-19-5-2-4-18(13-19)27(31,32)33;1-3-4-12-36-24(38)21-20(22(37)15-8-10-16(11-9-15)26(28,29)30)19(14-34-23(21)35(2)25(36)39)40-18-7-5-6-17(13-18)27(31,32)33;2-1-3;/h2,4-9,13-15H,3,10-12H2,1H3;5-11,13-14,22,37H,3-4,12H2,1-2H3;1H,(H,2,3);.
What are the key properties of 3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc?
3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc has a molecular weight of 1260.37 g/mol, XLogP of 10.58, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc is sourced from PubChem (CID 158442618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).