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

C51H44Cl2F6N8O11Zn — CID 157319538

IUPAC3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc21.O=CO.[Zn]
InChIInChI=1S/C25H20ClF3N4O5.C25H22ClF3N4O4.CH2O2.Zn/c1-32-22-21(23(35)33(24(32)36)9-2-10-37-14-34)18(11-15-3-5-16(26)6-4-15)19(13-31-22)38-17-7-8-20(30-12-17)25(27,28)29;1-3-4-11-33-23(35)20-19(21(34)14-5-7-15(26)8-6-14)17(13-31-22(20)32(2)24(33)36)37-16-9-10-18(30-12-16)25(27,28)29;2-1-3;/h3-8,12-14H,2,9-11H2,1H3;5-10,12-13,21,34H,3-4,11H2,1-2H3;1H,(H,2,3);
InChIKeyBDZOWIURNFAOIX-UHFFFAOYSA-N
MW1195.24 g/mol
LogP8.64
Rot. Bonds16

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

3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc (PubChem CID 157319538) has the molecular formula C51H44Cl2F6N8O11Zn and a molecular weight of 1195.24 g/mol. Its IUPAC name is 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc.

Molecular Properties

Compound Name3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
PubChem CID157319538
Molecular FormulaC51H44Cl2F6N8O11Zn
Molecular Weight1195.24 g/mol
Exact Mass1192.17
IUPAC Name3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc21.O=CO.[Zn]
InChIInChI=1S/C25H20ClF3N4O5.C25H22ClF3N4O4.CH2O2.Zn/c1-32-22-21(23(35)33(24(32)36)9-2-10-37-14-34)18(11-15-3-5-16(26)6-4-15)19(13-31-22)38-17-7-8-20(30-12-17)25(27,28)29;1-3-4-11-33-23(35)20-19(21(34)14-5-7-15(26)8-6-14)17(13-31-22(20)32(2)24(33)36)37-16-9-10-18(30-12-16)25(27,28)29;2-1-3;/h3-8,12-14H,2,9-11H2,1H3;5-10,12-13,21,34H,3-4,11H2,1-2H3;1H,(H,2,3);
InChIKeyBDZOWIURNFAOIX-UHFFFAOYSA-N
XLogP8.64
TPSA241.85 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.24
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc with MolForge

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Related Compounds

5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-1-methyl-6-(5-methylpyridin-3-yloxy)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875489
5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-1-methyl-6-(pyridin-3-yloxy)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875495
5-(4-chlorobenzyl)-6-((5-fluoropyridin-3-yl)oxy)-3-(3-hydroxypropyl)-1-methyl pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875498
3-(3-hydroxypropyl)-1-methyl-6-(5-methylpyridin-3-yloxy)-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875507
5-(4-chlorobenzyl)-6-((5-chloropyridin-3-yl)oxy)-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875515
6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875523
5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-1-methyl-6-(3-(trifluoromethoxy)phenoxy)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875534
3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
CID 118875443
3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
CID 118875452
3-[5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
CID 118875466
5-((4-chlorophenyl)(hydroxy)methyl)-6-((5-fluoropyridin-3-yl)oxy)-1-methyl-3-(3-((tetrahydro-2H-pyran-2-yl)oxy)propyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875481
5-((4-chlorophenyl)(hydroxy)methyl)-1-methyl-3-(3-(tetrahydro-2H-pyran-2-yloxy)propyl)-6-(6-(trifluoromethyl)pyridin-3-yloxy)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875493

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?
The IUPAC name of 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc (CID 157319538) is 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc.
What is the SMILES notation for 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?
The canonical SMILES for 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc is CCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc21.O=CO.[Zn].
What is the InChIKey of 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?
The InChIKey is BDZOWIURNFAOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O5.C25H22ClF3N4O4.CH2O2.Zn/c1-32-22-21(23(35)33(24(32)36)9-2-10-37-14-34)18(11-15-3-5-16(26)6-4-15)19(13-31-22)38-17-7-8-20(30-12-17)25(27,28)29;1-3-4-11-33-23(35)20-19(21(34)14-5-7-15(26)8-6-14)17(13-31-22(20)32(2)24(33)36)37-16-9-10-18(30-12-16)25(27,28)29;2-1-3;/h3-8,12-14H,2,9-11H2,1H3;5-10,12-13,21,34H,3-4,11H2,1-2H3;1H,(H,2,3);.
What are the key properties of 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?
3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc has a molecular weight of 1195.24 g/mol, XLogP of 8.64, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc is sourced from PubChem (CID 157319538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).