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

C16H16N2O4 — CID 56659755

IUPACethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O
InChIInChI=1S/C16H16N2O4/c1-3-21-14(19)9-8-13-15(20)17-10-18-16(13)22-12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,17,18,20)/b9-8+
InChIKeyPADARNAVOBRVOT-CMDGGOBGSA-N
MW300.31 g/mol
LogP2.45
Rot. Bonds5

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

ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate (PubChem CID 56659755) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
PubChem CID56659755
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O
InChIInChI=1S/C16H16N2O4/c1-3-21-14(19)9-8-13-15(20)17-10-18-16(13)22-12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,17,18,20)/b9-8+
InChIKeyPADARNAVOBRVOT-CMDGGOBGSA-N
XLogP2.45
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate (CID 56659755) is ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O.
What is the InChIKey of ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The InChIKey is PADARNAVOBRVOT-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-3-21-14(19)9-8-13-15(20)17-10-18-16(13)22-12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,17,18,20)/b9-8+.
What are the key properties of ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 2.45, 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-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 56659755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).