ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate

C19H22N2O4 — CID 56659756

IUPACethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIInChI=1S/C19H22N2O4/c1-5-24-16(22)11-10-15-17(23)20-12-21-18(15)25-14-8-6-13(7-9-14)19(2,3)4/h6-12H,5H2,1-4H3,(H,20,21,23)/b11-10+
InChIKeyNZASBTAKGQGLLK-ZHACJKMWSA-N
MW342.40 g/mol
LogP3.44
Rot. Bonds5

About ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate (PubChem CID 56659756) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
PubChem CID56659756
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIInChI=1S/C19H22N2O4/c1-5-24-16(22)11-10-15-17(23)20-12-21-18(15)25-14-8-6-13(7-9-14)19(2,3)4/h6-12H,5H2,1-4H3,(H,20,21,23)/b11-10+
InChIKeyNZASBTAKGQGLLK-ZHACJKMWSA-N
XLogP3.44
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate
CID 56659754
ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
CID 56659755
ethyl (E)-3-[4-(3-methoxyphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
CID 56663250
ethyl (E)-3-[4-(4-fluorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
CID 56666661
ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
CID 56666684
4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
CID 56670079
4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
CID 56673602
ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
CID 56673603
4-(2-fluoro-4-methylphenoxy)-5-methyl-1H-pyrimidin-6-one
CID 144065985
ethyl (2E)-3-[2-(4-tert-butylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
CID 2035575
[4-[2-[4-(2-Methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate
CID 70538279
Ethyl 2-(4-(2-(4,6-dihydroxypyrimidin-5-yl)ethoxy)phenyl)acetate
CID 71246395

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate (CID 56659756) is ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O.
What is the InChIKey of ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The InChIKey is NZASBTAKGQGLLK-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-5-24-16(22)11-10-15-17(23)20-12-21-18(15)25-14-8-6-13(7-9-14)19(2,3)4/h6-12H,5H2,1-4H3,(H,20,21,23)/b11-10+.
What are the key properties of ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate has a molecular weight of 342.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-tert-butylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 56659756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).