methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate

C13H14N2O6 — CID 102237713

IUPACmethyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/n1cc(C)c(=O)n(/C=C/C(=O)OC)c1=O
InChIInChI=1S/C13H14N2O6/c1-9-8-14(6-4-10(16)20-2)13(19)15(12(9)18)7-5-11(17)21-3/h4-8H,1-3H3/b6-4+,7-5+
InChIKeySBCOPDGRKYSTNM-YDFGWWAZSA-N
MW294.26 g/mol
LogP-0.39
Rot. Bonds4

About methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate

methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate (PubChem CID 102237713) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate
PubChem CID102237713
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Namemethyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/n1cc(C)c(=O)n(/C=C/C(=O)OC)c1=O
InChIInChI=1S/C13H14N2O6/c1-9-8-14(6-4-10(16)20-2)13(19)15(12(9)18)7-5-11(17)21-3/h4-8H,1-3H3/b6-4+,7-5+
InChIKeySBCOPDGRKYSTNM-YDFGWWAZSA-N
XLogP-0.39
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate (CID 102237713) is methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate is COC(=O)/C=C/n1cc(C)c(=O)n(/C=C/C(=O)OC)c1=O.
What is the InChIKey of methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate?
The InChIKey is SBCOPDGRKYSTNM-YDFGWWAZSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-9-8-14(6-4-10(16)20-2)13(19)15(12(9)18)7-5-11(17)21-3/h4-8H,1-3H3/b6-4+,7-5+.
What are the key properties of methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate?
methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate has a molecular weight of 294.26 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]prop-2-enoate is sourced from PubChem (CID 102237713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).