prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C18H19BrN2O5 — CID 3122653

IUPACprop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(CC)C(=O)NC1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H19BrN2O5/c1-4-6-24-17(22)15-10(3)21(5-2)18(23)20-16(15)11-7-13-14(8-12(11)19)26-9-25-13/h4,7-8,16H,1,5-6,9H2,2-3H3,(H,20,23)
InChIKeyHQNQUETUMBNXSS-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.27
Rot. Bonds5

About prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3122653) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3122653
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Nameprop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(CC)C(=O)NC1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H19BrN2O5/c1-4-6-24-17(22)15-10(3)21(5-2)18(23)20-16(15)11-7-13-14(8-12(11)19)26-9-25-13/h4,7-8,16H,1,5-6,9H2,2-3H3,(H,20,23)
InChIKeyHQNQUETUMBNXSS-UHFFFAOYSA-N
XLogP3.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3122653) is prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)N(CC)C(=O)NC1c1cc2c(cc1Br)OCO2.
What is the InChIKey of prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HQNQUETUMBNXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-4-6-24-17(22)15-10(3)21(5-2)18(23)20-16(15)11-7-13-14(8-12(11)19)26-9-25-13/h4,7-8,16H,1,5-6,9H2,2-3H3,(H,20,23).
What are the key properties of prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 423.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3122653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).