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

C22H28N4O6 — CID 24981300

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)c1ccccc1
InChIInChI=1S/C22H28N4O6/c1-13(2)11-26-20(23)19(21(30)25(4)22(26)31)17(28)12-32-18(29)10-16(24-14(3)27)15-8-6-5-7-9-15/h5-9,13,16H,10-12,23H2,1-4H3,(H,24,27)
InChIKeyQDHUHZOTQWYEFI-UHFFFAOYSA-N
MW444.49 g/mol
LogP0.78
Rot. Bonds9

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate (PubChem CID 24981300) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
PubChem CID24981300
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)c1ccccc1
InChIInChI=1S/C22H28N4O6/c1-13(2)11-26-20(23)19(21(30)25(4)22(26)31)17(28)12-32-18(29)10-16(24-14(3)27)15-8-6-5-7-9-15/h5-9,13,16H,10-12,23H2,1-4H3,(H,24,27)
InChIKeyQDHUHZOTQWYEFI-UHFFFAOYSA-N
XLogP0.78
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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] 3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate (CID 24981300) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate is CC(=O)NC(CC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)c1ccccc1.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The InChIKey is QDHUHZOTQWYEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6/c1-13(2)11-26-20(23)19(21(30)25(4)22(26)31)17(28)12-32-18(29)10-16(24-14(3)27)15-8-6-5-7-9-15/h5-9,13,16H,10-12,23H2,1-4H3,(H,24,27).
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate has a molecular weight of 444.49 g/mol, XLogP of 0.78, 9 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] 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 24981300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).