methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate

C24H21N3O4S — CID 70107840

IUPACmethyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1c(Oc2cccc(-c3cccc(C#N)c3)c2)nc(C)nc1SC
InChIInChI=1S/C24H21N3O4S/c1-15-26-22(21(23(27-15)32-4)20(14-29-2)24(28)30-3)31-19-10-6-9-18(12-19)17-8-5-7-16(11-17)13-25/h5-12,14H,1-4H3/b20-14+
InChIKeyPDHWHNMMTLJTFF-XSFVSMFZSA-N
MW447.52 g/mol
LogP5.00
Rot. Bonds7

About methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate (PubChem CID 70107840) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate
PubChem CID70107840
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Namemethyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1c(Oc2cccc(-c3cccc(C#N)c3)c2)nc(C)nc1SC
InChIInChI=1S/C24H21N3O4S/c1-15-26-22(21(23(27-15)32-4)20(14-29-2)24(28)30-3)31-19-10-6-9-18(12-19)17-8-5-7-16(11-17)13-25/h5-12,14H,1-4H3/b20-14+
InChIKeyPDHWHNMMTLJTFF-XSFVSMFZSA-N
XLogP5.00
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 55.00
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)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate
CID 70104033
[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate
CID 67638041
methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate
CID 70106545
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-[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]-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
3-(3-methoxyphenyl)benzonitrile
CID 4189594
3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
CID 11025383
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate (CID 70107840) is methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1c(Oc2cccc(-c3cccc(C#N)c3)c2)nc(C)nc1SC.
What is the InChIKey of methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate?
The InChIKey is PDHWHNMMTLJTFF-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-15-26-22(21(23(27-15)32-4)20(14-29-2)24(28)30-3)31-19-10-6-9-18(12-19)17-8-5-7-16(11-17)13-25/h5-12,14H,1-4H3/b20-14+.
What are the key properties of methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate has a molecular weight of 447.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 70107840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).