methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate

C25H27ClN6O4S — CID 58656406

About methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate

methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 58656406) has the molecular formula C25H27ClN6O4S and a molecular weight of 543.05 g/mol. Its IUPAC name is methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate
• PubChem CID: 58656406
• Molecular Formula: C25H27ClN6O4S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.15
• IUPAC Name: methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate
• SMILES: CCc1cc(Nc2cc(=O)n(CCCSCc3nc4ccc(Cl)nn4c3C(=O)OC)c(=O)[nH]2)ccc1C
• InChI: InChI=1S/C25H27ClN6O4S/c1-4-16-12-17(7-6-15(16)2)27-20-13-22(33)31(25(35)29-20)10-5-11-37-14-18-23(24(34)36-3)32-21(28-18)9-8-19(26)30-32/h6-9,12-13,27H,4-5,10-11,14H2,1-3H3,(H,29,35)
• InChIKey: RPGLFZYPMWSRTD-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 123.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate?

The IUPAC name of methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 58656406) is methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate.

What is the SMILES notation for methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate?

The canonical SMILES for methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate is CCc1cc(Nc2cc(=O)n(CCCSCc3nc4ccc(Cl)nn4c3C(=O)OC)c(=O)[nH]2)ccc1C.

What is the InChIKey of methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate?

The InChIKey is RPGLFZYPMWSRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4S/c1-4-16-12-17(7-6-15(16)2)27-20-13-22(33)31(25(35)29-20)10-5-11-37-14-18-23(24(34)36-3)32-21(28-18)9-8-19(26)30-32/h6-9,12-13,27H,4-5,10-11,14H2,1-3H3,(H,29,35).

What are the key properties of methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate?

methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 543.05 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 58656406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).