2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C15H22N2O5 — CID 102604069

IUPAC2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCCCCOCCOC(=O)C=Cc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H22N2O5/c1-4-5-8-21-9-10-22-13(18)7-6-12-11-16(2)15(20)17(3)14(12)19/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyVFCYBHRGJVOFFV-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.46
Rot. Bonds8

About 2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 102604069) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID102604069
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCCCCOCCOC(=O)C=Cc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H22N2O5/c1-4-5-8-21-9-10-22-13(18)7-6-12-11-16(2)15(20)17(3)14(12)19/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyVFCYBHRGJVOFFV-UHFFFAOYSA-N
XLogP0.46
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 60540959
butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102204774
[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 60562458
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16580580
[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18205605
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 75413597
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604052
2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
CID 163464588
N-(3-butoxypropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 84555533

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of 2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 102604069) is 2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for 2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for 2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is CCCCOCCOC(=O)C=Cc1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is VFCYBHRGJVOFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-4-5-8-21-9-10-22-13(18)7-6-12-11-16(2)15(20)17(3)14(12)19/h6-7,11H,4-5,8-10H2,1-3H3.
What are the key properties of 2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 0.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 102604069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).