(1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H20N2O7 — CID 3131423

IUPAC(1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C(C)OC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O7/c1-4-24-16(21)10(3)27-17(22)14-9(2)19-18(23)20-15(14)11-5-6-12-13(7-11)26-8-25-12/h5-7,10,15H,4,8H2,1-3H3,(H2,19,20,23)
InChIKeyNRKUEHDGHMUQEY-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.54
Rot. Bonds5

About (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

(1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3131423) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3131423
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C(C)OC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O7/c1-4-24-16(21)10(3)27-17(22)14-9(2)19-18(23)20-15(14)11-5-6-12-13(7-11)26-8-25-12/h5-7,10,15H,4,8H2,1-3H3,(H2,19,20,23)
InChIKeyNRKUEHDGHMUQEY-UHFFFAOYSA-N
XLogP1.54
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 493411
5-Acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
CID 623703
Ethyl 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3244421
Ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3122681
Methyl 3-(1,3-benzodioxol-5-yl)-3-[(cyclopropylcarbonyl)amino]propanoate
CID 3563299
4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid 1,3-benzodioxol-5-ylmethyl ester
CID 645210
1,3-Benzodioxol-5-ylmethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854508
Benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855847
Ethyl 1,2,3,4-tetrahydro-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 2863237
2-{4-[5-(Ethoxycarbonyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-4-pyrimidinyl]-2-methoxyphenoxy}propanoic acid
CID 2962539
5-acetyl-4-(3-ethoxy-4-propoxyphenyl)-6-phenyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2981472
Ethyl 4-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3238905

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3131423) is (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C(C)OC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NRKUEHDGHMUQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-4-24-16(21)10(3)27-17(22)14-9(2)19-18(23)20-15(14)11-5-6-12-13(7-11)26-8-25-12/h5-7,10,15H,4,8H2,1-3H3,(H2,19,20,23).
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3131423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).