[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C25H24Cl2N4O6 — CID 25102503

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 25102503) has the molecular formula C25H24Cl2N4O6 and a molecular weight of 547.40 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
• PubChem CID: 25102503
• Molecular Formula: C25H24Cl2N4O6
• Molecular Weight: 547.40 g/mol
• Exact Mass: 546.11
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
• SMILES: COCCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H24Cl2N4O6/c1-36-12-11-30(20(32)15-37-21(33)10-8-16-7-9-18(26)19(27)13-16)22-23(28)31(25(35)29-24(22)34)14-17-5-3-2-4-6-17/h2-10,13H,11-12,14-15,28H2,1H3,(H,29,34,35)/b10-8+
• InChIKey: SHFYAJACXNPIOQ-CSKARUKUSA-N
• XLogP: 2.71
• TPSA: 136.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 25102503) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

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

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is COCCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)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] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?

The InChIKey is SHFYAJACXNPIOQ-CSKARUKUSA-N. The full InChI is InChI=1S/C25H24Cl2N4O6/c1-36-12-11-30(20(32)15-37-21(33)10-8-16-7-9-18(26)19(27)13-16)22-23(28)31(25(35)29-24(22)34)14-17-5-3-2-4-6-17/h2-10,13H,11-12,14-15,28H2,1H3,(H,29,34,35)/b10-8+.

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 547.40 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 25102503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).