methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate

C24H22BrN3O3S2 — CID 50901278

About methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate

methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate (PubChem CID 50901278) has the molecular formula C24H22BrN3O3S2 and a molecular weight of 544.50 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate.

Molecular Properties

• Compound Name: methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate
• PubChem CID: 50901278
• Molecular Formula: C24H22BrN3O3S2
• Molecular Weight: 544.50 g/mol
• Exact Mass: 543.03
• IUPAC Name: methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate
• SMILES: COc1ccc(C2=C(C(=S)SC)C(c3ccc(Br)cc3)c3c(n(C)c(=O)n(C)c3=O)N2)cc1
• InChI: InChI=1S/C24H22BrN3O3S2/c1-27-21-19(22(29)28(2)24(27)30)17(13-5-9-15(25)10-6-13)18(23(32)33-4)20(26-21)14-7-11-16(31-3)12-8-14/h5-12,17,26H,1-4H3
• InChIKey: NACZNHDVHJJONV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 65.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate?

The IUPAC name of methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate (CID 50901278) is methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate.

What is the SMILES notation for methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate?

The canonical SMILES for methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate is COc1ccc(C2=C(C(=S)SC)C(c3ccc(Br)cc3)c3c(n(C)c(=O)n(C)c3=O)N2)cc1.

What is the InChIKey of methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate?

The InChIKey is NACZNHDVHJJONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3S2/c1-27-21-19(22(29)28(2)24(27)30)17(13-5-9-15(25)10-6-13)18(23(32)33-4)20(26-21)14-7-11-16(31-3)12-8-14/h5-12,17,26H,1-4H3.

What are the key properties of methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate?

methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate has a molecular weight of 544.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate is sourced from PubChem (CID 50901278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).