2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid

C17H18N2O4S — CID 70121164

IUPAC2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid
SMILESCC=C(C(=O)O)c1c(Oc2cccc(OC)c2)nc(C)nc1SC
InChIInChI=1S/C17H18N2O4S/c1-5-13(17(20)21)14-15(18-10(2)19-16(14)24-4)23-12-8-6-7-11(9-12)22-3/h5-9H,1-4H3,(H,20,21)
InChIKeyXYHLXYLZBARMOH-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.80
Rot. Bonds6

About 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid

2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid (PubChem CID 70121164) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid
PubChem CID70121164
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid
SMILESCC=C(C(=O)O)c1c(Oc2cccc(OC)c2)nc(C)nc1SC
InChIInChI=1S/C17H18N2O4S/c1-5-13(17(20)21)14-15(18-10(2)19-16(14)24-4)23-12-8-6-7-11(9-12)22-3/h5-9H,1-4H3,(H,20,21)
InChIKeyXYHLXYLZBARMOH-UHFFFAOYSA-N
XLogP3.80
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-methoxy-2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]prop-2-enoate
CID 70104033
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
6-(3-methoxyphenoxy)-5-methylpyridine-3-carboxylic acid
CID 80631293
4-(3-methoxyphenoxy)pyrimidine-2-carboxylic acid
CID 140976686
methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate
CID 67742279
[4-[3-(3-cyanophenyl)phenoxy]-2-methyl-6-methylsulfanylpyrimidin-5-yl] 3-methoxyprop-2-enoate
CID 67638041
methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate
CID 57002182
3-fluoro-2-(3-methoxyphenoxy)pyridine-4-carboxylic acid
CID 105379912
methyl (Z)-2-[4-(dimethylamino)-2-methyl-6-(3-phenylphenoxy)pyrimidin-5-yl]-3-methoxyprop-2-enoate
CID 67742281
N'-hydroxy-2-(3-methoxyphenoxy)-4,6-dimethylpyridine-3-carboximidamide
CID 61175614
2-(3-methoxyphenoxy)-3-methylquinoxaline
CID 39999926

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid?
The IUPAC name of 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid (CID 70121164) is 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid.
What is the SMILES notation for 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid?
The canonical SMILES for 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid is CC=C(C(=O)O)c1c(Oc2cccc(OC)c2)nc(C)nc1SC.
What is the InChIKey of 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid?
The InChIKey is XYHLXYLZBARMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-5-13(17(20)21)14-15(18-10(2)19-16(14)24-4)23-12-8-6-7-11(9-12)22-3/h5-9H,1-4H3,(H,20,21).
What are the key properties of 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid?
2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid has a molecular weight of 346.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenoxy)-2-methyl-6-methylsulfanylpyrimidin-5-yl]but-2-enoic acid is sourced from PubChem (CID 70121164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).