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

C22H27BrN4O6 — CID 24687834

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

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 24687834) has the molecular formula C22H27BrN4O6 and a molecular weight of 523.38 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
• PubChem CID: 24687834
• Molecular Formula: C22H27BrN4O6
• Molecular Weight: 523.38 g/mol
• Exact Mass: 522.11
• IUPAC Name: [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
• SMILES: CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)/C=C/c2ccc(Br)cc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H27BrN4O6/c1-3-4-11-27-20(24)19(21(30)25-22(27)31)26(12-13-32-2)17(28)14-33-18(29)10-7-15-5-8-16(23)9-6-15/h5-10H,3-4,11-14,24H2,1-2H3,(H,25,30,31)/b10-7+
• InChIKey: KBDWTXKBCHHWPB-JXMROGBWSA-N
• XLogP: 1.92
• TPSA: 136.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	1.92
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-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?

The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 24687834) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

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

The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)/C=C/c2ccc(Br)cc2)c(=O)[nH]c1=O.

What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?

The InChIKey is KBDWTXKBCHHWPB-JXMROGBWSA-N. The full InChI is InChI=1S/C22H27BrN4O6/c1-3-4-11-27-20(24)19(21(30)25-22(27)31)26(12-13-32-2)17(28)14-33-18(29)10-7-15-5-8-16(23)9-6-15/h5-10H,3-4,11-14,24H2,1-2H3,(H,25,30,31)/b10-7+.

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

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 523.38 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 24687834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).