methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate

C18H20N2O5S — CID 70104033

IUPACmethyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1c(Oc2cccc(OC)c2)nc(C)nc1SC
InChIInChI=1S/C18H20N2O5S/c1-11-19-16(25-13-8-6-7-12(9-13)23-3)15(17(20-11)26-5)14(10-22-2)18(21)24-4/h6-10H,1-5H3/b14-10+
InChIKeyGNYYSTDJJNWIAT-GXDHUFHOSA-N
MW376.43 g/mol
LogP3.47
Rot. Bonds7

About methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate

methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate (PubChem CID 70104033) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate
PubChem CID70104033
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1c(Oc2cccc(OC)c2)nc(C)nc1SC
InChIInChI=1S/C18H20N2O5S/c1-11-19-16(25-13-8-6-7-12(9-13)23-3)15(17(20-11)26-5)14(10-22-2)18(21)24-4/h6-10H,1-5H3/b14-10+
InChIKeyGNYYSTDJJNWIAT-GXDHUFHOSA-N
XLogP3.47
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate
CID 70107840
2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid
CID 70121164
methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate
CID 70106545
methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate
CID 67742279
methyl (Z)-2-[4-(dimethylamino)-2-methyl-6-(3-phenylphenoxy)pyrimidin-5-yl]-3-methoxyprop-2-enoate
CID 67742281
methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate
CID 73455320
methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate
CID 67742301
methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate
CID 54401372
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate
CID 57002182
methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
CID 66620695
methyl 2-[2-[3-(hydroxymethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate
CID 54271872

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate (CID 70104033) is methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate is CO/C=C(/C(=O)OC)c1c(Oc2cccc(OC)c2)nc(C)nc1SC.
What is the InChIKey of methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is GNYYSTDJJNWIAT-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-11-19-16(25-13-8-6-7-12(9-13)23-3)15(17(20-11)26-5)14(10-22-2)18(21)24-4/h6-10H,1-5H3/b14-10+.
What are the key properties of methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 376.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 70104033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).