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

C27H28N6O6 — CID 42915281

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 42915281) has the molecular formula C27H28N6O6 and a molecular weight of 532.56 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
• PubChem CID: 42915281
• Molecular Formula: C27H28N6O6
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.21
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
• SMILES: CC(C)CN(C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H28N6O6/c1-16(2)13-32(22-23(28)33(27(38)29-24(22)35)14-17-9-5-4-6-10-17)20(34)15-39-26(37)21-18-11-7-8-12-19(18)25(36)31(3)30-21/h4-12,16H,13-15,28H2,1-3H3,(H,29,35,38)
• InChIKey: KDSRRYBVNOPWLH-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 162.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 42915281) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

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

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is CC(C)CN(C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

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

The InChIKey is KDSRRYBVNOPWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O6/c1-16(2)13-32(22-23(28)33(27(38)29-24(22)35)14-17-9-5-4-6-10-17)20(34)15-39-26(37)21-18-11-7-8-12-19(18)25(36)31(3)30-21/h4-12,16H,13-15,28H2,1-3H3,(H,29,35,38).

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 532.56 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 42915281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).