lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate

C47H45Cl2LiN8O11 — CID 159727803

About lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate

lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate (PubChem CID 159727803) has the molecular formula C47H45Cl2LiN8O11 and a molecular weight of 975.77 g/mol. Its IUPAC name is lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate
• PubChem CID: 159727803
• Molecular Formula: C47H45Cl2LiN8O11
• Molecular Weight: 975.77 g/mol
• Exact Mass: 974.27
• IUPAC Name: lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccnc3)cnc21.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccnc3)cnc21.O.[Li+].[OH-]
• InChI: InChI=1S/C24H21ClN4O5.C23H21ClN4O4.Li.2H2O/c1-28-22-21(23(31)29(24(28)32)10-3-11-33-15-30)19(12-16-5-7-17(25)8-6-16)20(14-27-22)34-18-4-2-9-26-13-18;1-27-21-20(22(30)28(23(27)31)10-3-11-29)18(12-15-5-7-16(24)8-6-15)19(14-26-21)32-17-4-2-9-25-13-17;;;/h2,4-9,13-15H,3,10-12H2,1H3;2,4-9,13-14,29H,3,10-12H2,1H3;;2*1H2/q;;+1;;/p-1
• InChIKey: GWULMAZEKZYFPV-UHFFFAOYSA-M
• XLogP: 2.00
• TPSA: 266.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.77
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate?

The IUPAC name of lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate (CID 159727803) is lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate.

What is the SMILES notation for lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate?

The canonical SMILES for lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccnc3)cnc21.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccnc3)cnc21.O.[Li+].[OH-].

What is the InChIKey of lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate?

The InChIKey is GWULMAZEKZYFPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21ClN4O5.C23H21ClN4O4.Li.2H2O/c1-28-22-21(23(31)29(24(28)32)10-3-11-33-15-30)19(12-16-5-7-17(25)8-6-16)20(14-27-22)34-18-4-2-9-26-13-18;1-27-21-20(22(30)28(23(27)31)10-3-11-29)18(12-15-5-7-16(24)8-6-15)19(14-26-21)32-17-4-2-9-25-13-17;;;/h2,4-9,13-15H,3,10-12H2,1H3;2,4-9,13-14,29H,3,10-12H2,1H3;;2*1H2/q;;+1;;/p-1.

What are the key properties of lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate?

lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate has a molecular weight of 975.77 g/mol, XLogP of 2.00, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate is sourced from PubChem (CID 159727803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).