methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate

C22H20N2O5 — CID 57002182

IUPACmethyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate
SMILESCC=C(C(=O)OC)c1c(OC)ncnc1Oc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H20N2O5/c1-4-18(22(25)27-3)19-20(26-2)23-14-24-21(19)29-17-12-8-11-16(13-17)28-15-9-6-5-7-10-15/h4-14H,1-3H3
InChIKeyOPXFYEXLZVFEKI-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.65
Rot. Bonds7

About methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate

methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate (PubChem CID 57002182) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate
PubChem CID57002182
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Namemethyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate
SMILESCC=C(C(=O)OC)c1c(OC)ncnc1Oc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H20N2O5/c1-4-18(22(25)27-3)19-20(26-2)23-14-24-21(19)29-17-12-8-11-16(13-17)28-15-9-6-5-7-10-15/h4-14H,1-3H3
InChIKeyOPXFYEXLZVFEKI-UHFFFAOYSA-N
XLogP4.65
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate?
The IUPAC name of methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate (CID 57002182) is methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate.
What is the SMILES notation for methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate?
The canonical SMILES for methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate is CC=C(C(=O)OC)c1c(OC)ncnc1Oc1cccc(Oc2ccccc2)c1.
What is the InChIKey of methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate?
The InChIKey is OPXFYEXLZVFEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-4-18(22(25)27-3)19-20(26-2)23-14-24-21(19)29-17-12-8-11-16(13-17)28-15-9-6-5-7-10-15/h4-14H,1-3H3.
What are the key properties of methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate?
methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate has a molecular weight of 392.41 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate is sourced from PubChem (CID 57002182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).