[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C27H26N4O7 — CID 24981135

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 24981135) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
• PubChem CID: 24981135
• Molecular Formula: C27H26N4O7
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.18
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
• SMILES: COCCN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H26N4O7/c1-37-12-11-30(23-24(28)31(27(36)29-25(23)34)15-17-7-3-2-4-8-17)22(33)16-38-26(35)20-13-18-9-5-6-10-19(18)14-21(20)32/h2-10,13-14,32H,11-12,15-16,28H2,1H3,(H,29,34,36)
• InChIKey: QDRHOKUHCDQNQR-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 156.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 24981135) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

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

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is COCCN(C(=O)COC(=O)c1cc2ccccc2cc1O)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-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?

The InChIKey is QDRHOKUHCDQNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-37-12-11-30(23-24(28)31(27(36)29-25(23)34)15-17-7-3-2-4-8-17)22(33)16-38-26(35)20-13-18-9-5-6-10-19(18)14-21(20)32/h2-10,13-14,32H,11-12,15-16,28H2,1H3,(H,29,34,36).

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 518.53 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 24981135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).