1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C19H18N2O6 — CID 71653197

IUPAC1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1C
InChIInChI=1S/C19H18N2O6/c1-11-16(17(14-4-3-7-24-14)20-19(23)21(11)2)18(22)25-9-12-5-6-13-15(8-12)27-10-26-13/h3-8,17H,9-10H2,1-2H3,(H,20,23)
InChIKeyFTMYLLYSOIKOAU-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.72
Rot. Bonds4

About 1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 71653197) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID71653197
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1C
InChIInChI=1S/C19H18N2O6/c1-11-16(17(14-4-3-7-24-14)20-19(23)21(11)2)18(22)25-9-12-5-6-13-15(8-12)27-10-26-13/h3-8,17H,9-10H2,1-2H3,(H,20,23)
InChIKeyFTMYLLYSOIKOAU-UHFFFAOYSA-N
XLogP2.72
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 71653197) is 1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1C.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FTMYLLYSOIKOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-11-16(17(14-4-3-7-24-14)20-19(23)21(11)2)18(22)25-9-12-5-6-13-15(8-12)27-10-26-13/h3-8,17H,9-10H2,1-2H3,(H,20,23).
What are the key properties of 1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 71653197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).