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

C19H22N4O6 — CID 4244537

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1
InChIInChI=1S/C19H22N4O6/c1-11(24)21-13(12-7-5-4-6-8-12)9-15(26)29-10-14(25)16-17(20)22(2)19(28)23(3)18(16)27/h4-8,13H,9-10,20H2,1-3H3,(H,21,24)
InChIKeyZHHYPVVUUUFYHG-UHFFFAOYSA-N
MW402.41 g/mol
LogP-0.34
Rot. Bonds7

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate (PubChem CID 4244537) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
PubChem CID4244537
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1
InChIInChI=1S/C19H22N4O6/c1-11(24)21-13(12-7-5-4-6-8-12)9-15(26)29-10-14(25)16-17(20)22(2)19(28)23(3)18(16)27/h4-8,13H,9-10,20H2,1-3H3,(H,21,24)
InChIKeyZHHYPVVUUUFYHG-UHFFFAOYSA-N
XLogP-0.34
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate (CID 4244537) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate is CC(=O)NC(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The InChIKey is ZHHYPVVUUUFYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-11(24)21-13(12-7-5-4-6-8-12)9-15(26)29-10-14(25)16-17(20)22(2)19(28)23(3)18(16)27/h4-8,13H,9-10,20H2,1-3H3,(H,21,24).
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate has a molecular weight of 402.41 g/mol, XLogP of -0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 4244537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).