methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate

C19H20N6O5 — CID 55578202

About methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate

methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate (PubChem CID 55578202) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
• PubChem CID: 55578202
• Molecular Formula: C19H20N6O5
• Molecular Weight: 412.41 g/mol
• Exact Mass: 412.15
• IUPAC Name: methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
• SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cc(C(=O)OC)cc(C#N)c1=O)n2C
• InChI: InChI=1S/C19H20N6O5/c1-4-5-6-25-15-14(16(26)22-19(25)29)23(2)13(21-15)10-24-9-12(18(28)30-3)7-11(8-20)17(24)27/h7,9H,4-6,10H2,1-3H3,(H,22,26,29)
• InChIKey: UREKQVUCEPTGIW-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 144.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.41
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate?

The IUPAC name of methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate (CID 55578202) is methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate.

What is the SMILES notation for methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate?

The canonical SMILES for methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cc(C(=O)OC)cc(C#N)c1=O)n2C.

What is the InChIKey of methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate?

The InChIKey is UREKQVUCEPTGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5/c1-4-5-6-25-15-14(16(26)22-19(25)29)23(2)13(21-15)10-24-9-12(18(28)30-3)7-11(8-20)17(24)27/h7,9H,4-6,10H2,1-3H3,(H,22,26,29).

What are the key properties of methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate?

methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55578202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).