ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C17H21N3O6 — CID 90682103

IUPACethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H21N3O6/c1-5-26-16(23)13-14(19-17(18-9(2)21)20-15(13)22)10-6-7-11(24-3)12(8-10)25-4/h6-8,13-14H,5H2,1-4H3,(H2,18,19,20,21,22)
InChIKeyWKHWLWLJZZVBMX-UHFFFAOYSA-N
MW363.37 g/mol
LogP0.55
Rot. Bonds5

About ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90682103) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90682103
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Nameethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H21N3O6/c1-5-26-16(23)13-14(19-17(18-9(2)21)20-15(13)22)10-6-7-11(24-3)12(8-10)25-4/h6-8,13-14H,5H2,1-4H3,(H2,18,19,20,21,22)
InChIKeyWKHWLWLJZZVBMX-UHFFFAOYSA-N
XLogP0.55
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 90682103) is ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WKHWLWLJZZVBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-5-26-16(23)13-14(19-17(18-9(2)21)20-15(13)22)10-6-7-11(24-3)12(8-10)25-4/h6-8,13-14H,5H2,1-4H3,(H2,18,19,20,21,22).
What are the key properties of ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90682103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).