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

C23H30N4O7 — CID 6219902

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

[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 6219902) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
• PubChem CID: 6219902
• Molecular Formula: C23H30N4O7
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.21
• IUPAC Name: [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
• SMILES: COCCN(C(=O)COC(=O)/C=C/c1cccc(OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H30N4O7/c1-15(2)13-27-21(24)20(22(30)25-23(27)31)26(10-11-32-3)18(28)14-34-19(29)9-8-16-6-5-7-17(12-16)33-4/h5-9,12,15H,10-11,13-14,24H2,1-4H3,(H,25,30,31)/b9-8+
• InChIKey: KGDJOFYKHGWLOS-CMDGGOBGSA-N
• XLogP: 1.02
• TPSA: 145.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 6219902) is [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COCCN(C(=O)COC(=O)/C=C/c1cccc(OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.

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

The InChIKey is KGDJOFYKHGWLOS-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H30N4O7/c1-15(2)13-27-21(24)20(22(30)25-23(27)31)26(10-11-32-3)18(28)14-34-19(29)9-8-16-6-5-7-17(12-16)33-4/h5-9,12,15H,10-11,13-14,24H2,1-4H3,(H,25,30,31)/b9-8+.

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

[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 474.51 g/mol, XLogP of 1.02, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6219902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).