[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C22H26N4O6 — CID 24687482

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C22H26N4O6/c1-13(2)11-26-19(23)18(20(29)25(4)22(26)31)17(28)12-32-21(30)16(24-14(3)27)10-15-8-6-5-7-9-15/h5-10,13H,11-12,23H2,1-4H3,(H,24,27)/b16-10-
InChIKeyUDCRDQZHIFWOIA-YBEGLDIGSA-N
MW442.47 g/mol
LogP0.69
Rot. Bonds8

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 24687482) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID24687482
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C22H26N4O6/c1-13(2)11-26-19(23)18(20(29)25(4)22(26)31)17(28)12-32-21(30)16(24-14(3)27)10-15-8-6-5-7-9-15/h5-10,13H,11-12,23H2,1-4H3,(H,24,27)/b16-10-
InChIKeyUDCRDQZHIFWOIA-YBEGLDIGSA-N
XLogP0.69
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 24687482) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is UDCRDQZHIFWOIA-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-13(2)11-26-19(23)18(20(29)25(4)22(26)31)17(28)12-32-21(30)16(24-14(3)27)10-15-8-6-5-7-9-15/h5-10,13H,11-12,23H2,1-4H3,(H,24,27)/b16-10-.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 442.47 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 24687482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).