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

C23H20N4O5S — CID 73455320

IUPACmethyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1c(Oc2cccc(Oc3ccccc3C#N)c2)nc(C)nc1SC
InChIInChI=1S/C23H20N4O5S/c1-14-25-21(19(22(26-14)33-4)20(27-30-3)23(28)29-2)32-17-10-7-9-16(12-17)31-18-11-6-5-8-15(18)13-24/h5-12H,1-4H3
InChIKeyRGHHDURYVCIWMY-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.49
Rot. Bonds8

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

methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate (PubChem CID 73455320) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate
PubChem CID73455320
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Namemethyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1c(Oc2cccc(Oc3ccccc3C#N)c2)nc(C)nc1SC
InChIInChI=1S/C23H20N4O5S/c1-14-25-21(19(22(26-14)33-4)20(27-30-3)23(28)29-2)32-17-10-7-9-16(12-17)31-18-11-6-5-8-15(18)13-24/h5-12H,1-4H3
InChIKeyRGHHDURYVCIWMY-UHFFFAOYSA-N
XLogP4.49
TPSA115.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate
CID 70106545
methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate
CID 70107840
methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate
CID 70104033
2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid
CID 70121164
2-[3-(difluoromethoxy)phenoxy]benzonitrile
CID 23001279
methyl (2E)-2-methoxyimino-2-(2-phenoxyphenyl)acetate
CID 10803045
[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate
CID 67638041
2-(3-ethoxyphenoxy)benzonitrile
CID 62336711
methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate
CID 54084630
methyl 2-[2-(2-cyanophenoxy)-3-fluoro-4-pyridinyl]acetate
CID 167796916
methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59907460
2-(3,4-difluorophenoxy)benzonitrile
CID 43429840

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate (CID 73455320) is methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate is CON=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]-2-methoxyiminoacetate?
The InChIKey is RGHHDURYVCIWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-14-25-21(19(22(26-14)33-4)20(27-30-3)23(28)29-2)32-17-10-7-9-16(12-17)31-18-11-6-5-8-15(18)13-24/h5-12H,1-4H3.
What are the key properties of methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate?
methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate has a molecular weight of 464.50 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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]-2-methoxyiminoacetate is sourced from PubChem (CID 73455320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).