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

C51H50Cl2N8O11Zn — CID 157433795

IUPAC3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3ccc(C)nc3)cnc2n(C)c1=O.Cc1ccc(Oc2cnc3c(c2Cc2ccc(Cl)cc2)c(=O)n(CCCOC=O)c(=O)n3C)cn1.O=CO.[Zn]
InChIInChI=1S/C25H23ClN4O5.C25H25ClN4O4.CH2O2.Zn/c1-16-4-9-19(13-27-16)35-21-14-28-23-22(20(21)12-17-5-7-18(26)8-6-17)24(32)30(25(33)29(23)2)10-3-11-34-15-31;1-4-5-12-30-24(32)21-20(22(31)16-7-9-17(26)10-8-16)19(14-28-23(21)29(3)25(30)33)34-18-11-6-15(2)27-13-18;2-1-3;/h4-9,13-15H,3,10-12H2,1-2H3;6-11,13-14,22,31H,4-5,12H2,1-3H3;1H,(H,2,3);
InChIKeyBQVXHZIJQREGPV-UHFFFAOYSA-N
MW1087.30 g/mol
LogP7.22
Rot. Bonds16

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

3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc (PubChem CID 157433795) has the molecular formula C51H50Cl2N8O11Zn and a molecular weight of 1087.30 g/mol. Its IUPAC name is 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc.

Molecular Properties

Compound Name3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
PubChem CID157433795
Molecular FormulaC51H50Cl2N8O11Zn
Molecular Weight1087.30 g/mol
Exact Mass1084.23
IUPAC Name3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3ccc(C)nc3)cnc2n(C)c1=O.Cc1ccc(Oc2cnc3c(c2Cc2ccc(Cl)cc2)c(=O)n(CCCOC=O)c(=O)n3C)cn1.O=CO.[Zn]
InChIInChI=1S/C25H23ClN4O5.C25H25ClN4O4.CH2O2.Zn/c1-16-4-9-19(13-27-16)35-21-14-28-23-22(20(21)12-17-5-7-18(26)8-6-17)24(32)30(25(33)29(23)2)10-3-11-34-15-31;1-4-5-12-30-24(32)21-20(22(31)16-7-9-17(26)10-8-16)19(14-28-23(21)29(3)25(30)33)34-18-11-6-15(2)27-13-18;2-1-3;/h4-9,13-15H,3,10-12H2,1-2H3;6-11,13-14,22,31H,4-5,12H2,1-3H3;1H,(H,2,3);
InChIKeyBQVXHZIJQREGPV-UHFFFAOYSA-N
XLogP7.22
TPSA241.85 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.30
LogP ≤ 57.22
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-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[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
5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-6-isopropoxy-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875505
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)-6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875552
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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[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-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc (CID 157433795) is 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[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-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[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-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc is CCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3ccc(C)nc3)cnc2n(C)c1=O.Cc1ccc(Oc2cnc3c(c2Cc2ccc(Cl)cc2)c(=O)n(CCCOC=O)c(=O)n3C)cn1.O=CO.[Zn].
What is the InChIKey of 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?
The InChIKey is BQVXHZIJQREGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5.C25H25ClN4O4.CH2O2.Zn/c1-16-4-9-19(13-27-16)35-21-14-28-23-22(20(21)12-17-5-7-18(26)8-6-17)24(32)30(25(33)29(23)2)10-3-11-34-15-31;1-4-5-12-30-24(32)21-20(22(31)16-7-9-17(26)10-8-16)19(14-28-23(21)29(3)25(30)33)34-18-11-6-15(2)27-13-18;2-1-3;/h4-9,13-15H,3,10-12H2,1-2H3;6-11,13-14,22,31H,4-5,12H2,1-3H3;1H,(H,2,3);.
What are the key properties of 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?
3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc has a molecular weight of 1087.30 g/mol, XLogP of 7.22, 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-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc is sourced from PubChem (CID 157433795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).