ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C16H18N2O6 — CID 91898322

IUPACethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(COC(=O)/C=C/c2ccco2)=NC(=O)NC1C
InChIInChI=1S/C16H18N2O6/c1-3-22-15(20)14-10(2)17-16(21)18-12(14)9-24-13(19)7-6-11-5-4-8-23-11/h4-8,10,14H,3,9H2,1-2H3,(H,17,21)/b7-6+
InChIKeyUMUJWZKQOJLGDI-VOTSOKGWSA-N
MW334.33 g/mol
LogP1.57
Rot. Bonds6

About ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91898322) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91898322
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Nameethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(COC(=O)/C=C/c2ccco2)=NC(=O)NC1C
InChIInChI=1S/C16H18N2O6/c1-3-22-15(20)14-10(2)17-16(21)18-12(14)9-24-13(19)7-6-11-5-4-8-23-11/h4-8,10,14H,3,9H2,1-2H3,(H,17,21)/b7-6+
InChIKeyUMUJWZKQOJLGDI-VOTSOKGWSA-N
XLogP1.57
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91898322) is ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(COC(=O)/C=C/c2ccco2)=NC(=O)NC1C.
What is the InChIKey of ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UMUJWZKQOJLGDI-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-3-22-15(20)14-10(2)17-16(21)18-12(14)9-24-13(19)7-6-11-5-4-8-23-11/h4-8,10,14H,3,9H2,1-2H3,(H,17,21)/b7-6+.
What are the key properties of ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91898322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).