methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate

C24H21N3O4S — CID 70106545

IUPACmethyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate
SMILESCC=C(C(=O)OC)c1c(Oc2cccc(Oc3ccccc3C#N)c2)nc(C)nc1SC
InChIInChI=1S/C24H21N3O4S/c1-5-19(24(28)29-3)21-22(26-15(2)27-23(21)32-4)31-18-11-8-10-17(13-18)30-20-12-7-6-9-16(20)14-25/h5-13H,1-4H3
InChIKeyVIOBWVTZCQNHJG-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.54
Rot. Bonds7

About methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate

methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate (PubChem CID 70106545) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate
PubChem CID70106545
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Namemethyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate
SMILESCC=C(C(=O)OC)c1c(Oc2cccc(Oc3ccccc3C#N)c2)nc(C)nc1SC
InChIInChI=1S/C24H21N3O4S/c1-5-19(24(28)29-3)21-22(26-15(2)27-23(21)32-4)31-18-11-8-10-17(13-18)30-20-12-7-6-9-16(20)14-25/h5-13H,1-4H3
InChIKeyVIOBWVTZCQNHJG-UHFFFAOYSA-N
XLogP5.54
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate with MolForge

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Related Compounds

methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate
CID 73455320
methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate
CID 70104033
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-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate
CID 57002182
[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate
CID 67638041
methyl (Z)-2-[4-(dimethylamino)-2-methyl-6-(3-phenylphenoxy)pyrimidin-5-yl]-3-methoxyprop-2-enoate
CID 67742281
methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate
CID 67742279
2-[3-(difluoromethoxy)phenoxy]benzonitrile
CID 23001279
2-(3-ethoxyphenoxy)benzonitrile
CID 62336711
(E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid
CID 68535372
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 68917139

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate?
The IUPAC name of methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate (CID 70106545) is methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate.
What is the SMILES notation for methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate?
The canonical SMILES for methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate is CC=C(C(=O)OC)c1c(Oc2cccc(Oc3ccccc3C#N)c2)nc(C)nc1SC.
What is the InChIKey of methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate?
The InChIKey is VIOBWVTZCQNHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-5-19(24(28)29-3)21-22(26-15(2)27-23(21)32-4)31-18-11-8-10-17(13-18)30-20-12-7-6-9-16(20)14-25/h5-13H,1-4H3.
What are the key properties of methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate?
methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate has a molecular weight of 447.52 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate is sourced from PubChem (CID 70106545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).