[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C14H18N2O4 — CID 60562458

IUPAC[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCC/C=C/COC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H18N2O4/c1-4-5-6-9-20-12(17)8-7-11-10-15(2)14(19)16(3)13(11)18/h5-8,10H,4,9H2,1-3H3/b6-5+,8-7+
InChIKeyHFIMWEHLDIVHJB-BSWSSELBSA-N
MW278.31 g/mol
LogP0.61
Rot. Bonds5

About [(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 60562458) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID60562458
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCC/C=C/COC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H18N2O4/c1-4-5-6-9-20-12(17)8-7-11-10-15(2)14(19)16(3)13(11)18/h5-8,10H,4,9H2,1-3H3/b6-5+,8-7+
InChIKeyHFIMWEHLDIVHJB-BSWSSELBSA-N
XLogP0.61
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102204774
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
2-butoxyethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 60540959
2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604069
[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18205605
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604052
4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16580580
cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 75413597
phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579225
(5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 71987533
(1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604059
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16619941

Frequently Asked Questions

What is the IUPAC name of [(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of [(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 60562458) is [(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for [(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for [(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is CC/C=C/COC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of [(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is HFIMWEHLDIVHJB-BSWSSELBSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-5-6-9-20-12(17)8-7-11-10-15(2)14(19)16(3)13(11)18/h5-8,10H,4,9H2,1-3H3/b6-5+,8-7+.
What are the key properties of [(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 60562458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).