dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate

C16H16N2O7 — CID 44725618

IUPACdimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)OC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O7/c1-8-12(14(19)22-2)13(18(15(20)17-8)16(21)23-3)9-4-5-10-11(6-9)25-7-24-10/h4-6,13H,7H2,1-3H3,(H,17,20)
InChIKeyUZPLXBQDLNHCAT-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.70
Rot. Bonds2

About dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate

dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 44725618) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
PubChem CID44725618
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Namedimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)OC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O7/c1-8-12(14(19)22-2)13(18(15(20)17-8)16(21)23-3)9-4-5-10-11(6-9)25-7-24-10/h4-6,13H,7H2,1-3H3,(H,17,20)
InChIKeyUZPLXBQDLNHCAT-UHFFFAOYSA-N
XLogP1.70
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 5229101
dimethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 50901648
methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721410
methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4740402
methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 4640872
methyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098445
methyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098448
methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7109412
ethyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 725503
methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1359526
methyl 4-(1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4099191

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 44725618) is dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)OC)C1c1ccc2c(c1)OCO2.
What is the InChIKey of dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
The InChIKey is UZPLXBQDLNHCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-8-12(14(19)22-2)13(18(15(20)17-8)16(21)23-3)9-4-5-10-11(6-9)25-7-24-10/h4-6,13H,7H2,1-3H3,(H,17,20).
What are the key properties of dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 348.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 44725618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).