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

C19H20N4O6 — CID 6523745

IUPAC[2-(4-amino-1,3-dimethyl-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(C)c(=O)n(C)c1=O
InChIInChI=1S/C19H20N4O6/c1-11(24)21-13(9-12-7-5-4-6-8-12)18(27)29-10-14(25)15-16(20)22(2)19(28)23(3)17(15)26/h4-9H,10,20H2,1-3H3,(H,21,24)/b13-9-
InChIKeyVVDYBEFEJXWEOY-LCYFTJDESA-N
MW400.39 g/mol
LogP-0.43
Rot. Bonds6

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 6523745) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID6523745
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name[2-(4-amino-1,3-dimethyl-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(C)c(=O)n(C)c1=O
InChIInChI=1S/C19H20N4O6/c1-11(24)21-13(9-12-7-5-4-6-8-12)18(27)29-10-14(25)15-16(20)22(2)19(28)23(3)17(15)26/h4-9H,10,20H2,1-3H3,(H,21,24)/b13-9-
InChIKeyVVDYBEFEJXWEOY-LCYFTJDESA-N
XLogP-0.43
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-0.43
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-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 6523745) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-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(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is VVDYBEFEJXWEOY-LCYFTJDESA-N. The full InChI is InChI=1S/C19H20N4O6/c1-11(24)21-13(9-12-7-5-4-6-8-12)18(27)29-10-14(25)15-16(20)22(2)19(28)23(3)17(15)26/h4-9H,10,20H2,1-3H3,(H,21,24)/b13-9-.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 400.39 g/mol, XLogP of -0.43, 6 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] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 6523745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).