ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate

C11H13FN2O4 — CID 10491260

IUPACethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate
SMILESCCOC(=O)/C=C(/F)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H13FN2O4/c1-4-18-9(15)5-8(12)7-6-13(2)11(17)14(3)10(7)16/h5-6H,4H2,1-3H3/b8-5+
InChIKeyFVRXJGUFRTZWPQ-VMPITWQZSA-N
MW256.23 g/mol
LogP-0.04
Rot. Bonds3

About ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate

ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate (PubChem CID 10491260) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate
PubChem CID10491260
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Nameethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate
SMILESCCOC(=O)/C=C(/F)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H13FN2O4/c1-4-18-9(15)5-8(12)7-6-13(2)11(17)14(3)10(7)16/h5-6H,4H2,1-3H3/b8-5+
InChIKeyFVRXJGUFRTZWPQ-VMPITWQZSA-N
XLogP-0.04
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 13897047
(E)-Ethyl 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-YL)acrylate
CID 913022
ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 10083718
ethyl (E)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 10083719
butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102204774
tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102204776
tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 102204781
[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enyl] acetate
CID 125510169
methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)but-2-enoate
CID 125510401
tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate
CID 134863464
1,3-dimethyl-5-[(E)-(2-oxooxolan-3-ylidene)methyl]pyrimidine-2,4-dione
CID 134863499
Methyl 2-ethyl-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 79023605

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate?
The IUPAC name of ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate (CID 10491260) is ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate is CCOC(=O)/C=C(/F)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate?
The InChIKey is FVRXJGUFRTZWPQ-VMPITWQZSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-4-18-9(15)5-8(12)7-6-13(2)11(17)14(3)10(7)16/h5-6H,4H2,1-3H3/b8-5+.
What are the key properties of ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate?
ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate has a molecular weight of 256.23 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-fluoroprop-2-enoate is sourced from PubChem (CID 10491260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).