diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate

C15H15IN2O6 — CID 5470765

IUPACdiethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
SMILESC#CCn1c(=O)c(I)cn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C15H15IN2O6/c1-4-7-17-13(20)10(16)9-18(15(17)22)11(14(21)24-6-3)8-12(19)23-5-2/h1,8-9H,5-7H2,2-3H3/b11-8+
InChIKeyFNLWEUUYSUQORI-DHZHZOJOSA-N
MW446.20 g/mol
LogP0.21
Rot. Bonds6

About diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate

diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate (PubChem CID 5470765) has the molecular formula C15H15IN2O6 and a molecular weight of 446.20 g/mol. Its IUPAC name is diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
PubChem CID5470765
Molecular FormulaC15H15IN2O6
Molecular Weight446.20 g/mol
Exact Mass446.00
IUPAC Namediethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
SMILESC#CCn1c(=O)c(I)cn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C15H15IN2O6/c1-4-7-17-13(20)10(16)9-18(15(17)22)11(14(21)24-6-3)8-12(19)23-5-2/h1,8-9H,5-7H2,2-3H3/b11-8+
InChIKeyFNLWEUUYSUQORI-DHZHZOJOSA-N
XLogP0.21
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.20
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 15404774
diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
CID 15404771
diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate
CID 21143452
diethyl (Z)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 15404773
diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 11402949
diethyl 2-morpholin-4-ylbut-2-enedioate
CID 54498414
ethyl (E)-3-prop-2-ynoxybut-2-enoate
CID 134974971
4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 155166236
diethyl 2-nitrosobut-2-enedioate
CID 123396448
ethyl 3-ethoxyhept-2-en-6-ynoate
CID 54362934
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate
CID 11389929

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate (CID 5470765) is diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate is C#CCn1c(=O)c(I)cn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O.
What is the InChIKey of diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate?
The InChIKey is FNLWEUUYSUQORI-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H15IN2O6/c1-4-7-17-13(20)10(16)9-18(15(17)22)11(14(21)24-6-3)8-12(19)23-5-2/h1,8-9H,5-7H2,2-3H3/b11-8+.
What are the key properties of diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate?
diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate has a molecular weight of 446.20 g/mol, XLogP of 0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate is sourced from PubChem (CID 5470765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).