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

C39H38Br2Cl2N6O9Zn — CID 160739346

IUPAC6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Br)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Br)cnc21.O=CO.[Zn]
InChIInChI=1S/C19H17BrClN3O4.C19H19BrClN3O3.CH2O2.Zn/c1-23-17-16(18(26)24(19(23)27)7-2-8-28-11-25)14(15(20)10-22-17)9-12-3-5-13(21)6-4-12;1-3-4-9-24-18(26)15-14(16(25)11-5-7-12(21)8-6-11)13(20)10-22-17(15)23(2)19(24)27;2-1-3;/h3-6,10-11H,2,7-9H2,1H3;5-8,10,16,25H,3-4,9H2,1-2H3;1H,(H,2,3);
InChIKeyRVJFGEUODMBMCY-UHFFFAOYSA-N
MW1030.87 g/mol
LogP5.76
Rot. Bonds12

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

6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc (PubChem CID 160739346) has the molecular formula C39H38Br2Cl2N6O9Zn and a molecular weight of 1030.87 g/mol. Its IUPAC name is 6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc.

Molecular Properties

Compound Name6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
PubChem CID160739346
Molecular FormulaC39H38Br2Cl2N6O9Zn
Molecular Weight1030.87 g/mol
Exact Mass1025.97
IUPAC Name6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Br)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Br)cnc21.O=CO.[Zn]
InChIInChI=1S/C19H17BrClN3O4.C19H19BrClN3O3.CH2O2.Zn/c1-23-17-16(18(26)24(19(23)27)7-2-8-28-11-25)14(15(20)10-22-17)9-12-3-5-13(21)6-4-12;1-3-4-9-24-18(26)15-14(16(25)11-5-7-12(21)8-6-11)13(20)10-22-17(15)23(2)19(24)27;2-1-3;/h3-6,10-11H,2,7-9H2,1H3;5-8,10,16,25H,3-4,9H2,1-2H3;1H,(H,2,3);
InChIKeyRVJFGEUODMBMCY-UHFFFAOYSA-N
XLogP5.76
TPSA197.61 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.87
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?
The IUPAC name of 6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc (CID 160739346) is 6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc.
What is the SMILES notation for 6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?
The canonical SMILES for 6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc is CCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Br)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Br)cnc21.O=CO.[Zn].
What is the InChIKey of 6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?
The InChIKey is RVJFGEUODMBMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O4.C19H19BrClN3O3.CH2O2.Zn/c1-23-17-16(18(26)24(19(23)27)7-2-8-28-11-25)14(15(20)10-22-17)9-12-3-5-13(21)6-4-12;1-3-4-9-24-18(26)15-14(16(25)11-5-7-12(21)8-6-11)13(20)10-22-17(15)23(2)19(24)27;2-1-3;/h3-6,10-11H,2,7-9H2,1H3;5-8,10,16,25H,3-4,9H2,1-2H3;1H,(H,2,3);.
What are the key properties of 6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc?
6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc has a molecular weight of 1030.87 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;3-[6-bromo-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate;formic acid;zinc is sourced from PubChem (CID 160739346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).