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

C23H19N3O4S — CID 67638041

IUPAC[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1c(Oc2cccc(-c3cccc(C#N)c3)c2)nc(C)nc1SC
InChIInChI=1S/C23H19N3O4S/c1-15-25-22(21(23(26-15)31-3)30-20(27)10-11-28-2)29-19-9-5-8-18(13-19)17-7-4-6-16(12-17)14-24/h4-13H,1-3H3
InChIKeyGZGVYHOYLMZEBH-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.90
Rot. Bonds7

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

[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate (PubChem CID 67638041) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is [4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate.

Molecular Properties

Compound Name[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate
PubChem CID67638041
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1c(Oc2cccc(-c3cccc(C#N)c3)c2)nc(C)nc1SC
InChIInChI=1S/C23H19N3O4S/c1-15-25-22(21(23(26-15)31-3)30-20(27)10-11-28-2)29-19-9-5-8-18(13-19)17-7-4-6-16(12-17)14-24/h4-13H,1-3H3
InChIKeyGZGVYHOYLMZEBH-UHFFFAOYSA-N
XLogP4.90
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.90
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
[4-methoxy-2-methyl-6-(3-propan-2-ylphenoxy)pyrimidin-5-yl] 3-methoxyprop-2-enoate
CID 67669234
methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoate
CID 70106545
3-(3-methoxyphenyl)benzonitrile
CID 4189594
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
3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
CID 11025383
methyl 2-[4-[3-(2-cyanophenoxy)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl]-2-methoxyiminoacetate
CID 73455320
methyl (Z)-2-[4-(dimethylamino)-2-methyl-6-(3-phenylphenoxy)pyrimidin-5-yl]-3-methoxyprop-2-enoate
CID 67742281
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
CID 10611771
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 23441835

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate?
The IUPAC name of [4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate (CID 67638041) is [4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate.
What is the SMILES notation for [4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate?
The canonical SMILES for [4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate is COC=CC(=O)Oc1c(Oc2cccc(-c3cccc(C#N)c3)c2)nc(C)nc1SC.
What is the InChIKey of [4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate?
The InChIKey is GZGVYHOYLMZEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-15-25-22(21(23(26-15)31-3)30-20(27)10-11-28-2)29-19-9-5-8-18(13-19)17-7-4-6-16(12-17)14-24/h4-13H,1-3H3.
What are the key properties of [4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate?
[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate has a molecular weight of 433.49 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate is sourced from PubChem (CID 67638041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).