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

C18H16N2O6 — CID 71653196

IUPAC1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1
InChIInChI=1S/C18H16N2O6/c1-10-15(16(20-18(22)19-10)13-3-2-6-23-13)17(21)24-8-11-4-5-12-14(7-11)26-9-25-12/h2-7,16H,8-9H2,1H3,(H2,19,20,22)
InChIKeyWPQATFJCSUYITP-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.38
Rot. Bonds4

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

1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 71653196) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID71653196
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1
InChIInChI=1S/C18H16N2O6/c1-10-15(16(20-18(22)19-10)13-3-2-6-23-13)17(21)24-8-11-4-5-12-14(7-11)26-9-25-12/h2-7,16H,8-9H2,1H3,(H2,19,20,22)
InChIKeyWPQATFJCSUYITP-UHFFFAOYSA-N
XLogP2.38
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 71653196) is 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WPQATFJCSUYITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-10-15(16(20-18(22)19-10)13-3-2-6-23-13)17(21)24-8-11-4-5-12-14(7-11)26-9-25-12/h2-7,16H,8-9H2,1H3,(H2,19,20,22).
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 356.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71653196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).