3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C23H19N5O6 — CID 2689879

About 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2689879) has the molecular formula C23H19N5O6 and a molecular weight of 461.43 g/mol. Its IUPAC name is 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
• PubChem CID: 2689879
• Molecular Formula: C23H19N5O6
• Molecular Weight: 461.43 g/mol
• Exact Mass: 461.13
• IUPAC Name: 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
• SMILES: Cn1c(=O)c(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C23H19N5O6/c1-26-21(31)17(19(24)27(23(26)34)11-13-7-3-2-4-8-13)16(29)12-28-20(30)15-10-6-5-9-14(15)18(25-28)22(32)33/h2-10H,11-12,24H2,1H3,(H,32,33)
• InChIKey: BVAIZSJAUPHECX-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 159.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?

The IUPAC name of 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2689879) is 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

What is the SMILES notation for 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?

The canonical SMILES for 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cn1c(=O)c(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(N)n(Cc2ccccc2)c1=O.

What is the InChIKey of 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?

The InChIKey is BVAIZSJAUPHECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6/c1-26-21(31)17(19(24)27(23(26)34)11-13-7-3-2-4-8-13)16(29)12-28-20(30)15-10-6-5-9-14(15)18(25-28)22(32)33/h2-10H,11-12,24H2,1H3,(H,32,33).

What are the key properties of 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?

3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 461.43 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2689879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).