[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate

C26H25N3O8 — CID 71953970

About [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate

[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 71953970) has the molecular formula C26H25N3O8 and a molecular weight of 507.50 g/mol. Its IUPAC name is [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
• PubChem CID: 71953970
• Molecular Formula: C26H25N3O8
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.16
• IUPAC Name: [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
• SMILES: COC(=O)Cn1c(=O)c(C(=O)COC(=O)C=Cc2ccccc2OC)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C26H25N3O8/c1-35-20-11-7-6-10-18(20)12-13-21(31)37-16-19(30)23-24(27)28(14-17-8-4-3-5-9-17)26(34)29(25(23)33)15-22(32)36-2/h3-13H,14-16,27H2,1-2H3
• InChIKey: MZHACPFTZNEORI-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 148.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate (CID 71953970) is [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate is COC(=O)Cn1c(=O)c(C(=O)COC(=O)C=Cc2ccccc2OC)c(N)n(Cc2ccccc2)c1=O.

What is the InChIKey of [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate?

The InChIKey is MZHACPFTZNEORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O8/c1-35-20-11-7-6-10-18(20)12-13-21(31)37-16-19(30)23-24(27)28(14-17-8-4-3-5-9-17)26(34)29(25(23)33)15-22(32)36-2/h3-13H,14-16,27H2,1-2H3.

What are the key properties of [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate?

[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 507.50 g/mol, XLogP of 1.26, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71953970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).