O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate

C16H18N2O3S — CID 139994195

IUPACO-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate
SMILESCCOC(=S)Cc1ncc(-c2ccc(OC)c(OC)c2)cn1
InChIInChI=1S/C16H18N2O3S/c1-4-21-16(22)8-15-17-9-12(10-18-15)11-5-6-13(19-2)14(7-11)20-3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyZEMQYAUJFVLJMH-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.07
Rot. Bonds6

About O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate

O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate (PubChem CID 139994195) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate
PubChem CID139994195
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameO-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate
SMILESCCOC(=S)Cc1ncc(-c2ccc(OC)c(OC)c2)cn1
InChIInChI=1S/C16H18N2O3S/c1-4-21-16(22)8-15-17-9-12(10-18-15)11-5-6-13(19-2)14(7-11)20-3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyZEMQYAUJFVLJMH-UHFFFAOYSA-N
XLogP3.07
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethoxyphenyl)-N-ethylpyrimidin-2-amine
CID 116977083
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140
[2-methoxy-4-(6-methyl-3-pyridinyl)phenyl]methanol
CID 172651536
5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione
CID 11482037
2-chloro-5-(3,4-dimethoxyphenyl)pyridin-3-amine
CID 42281401
2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide
CID 82424454
2-(3,4-dimethoxyphenyl)pyrimidin-5-amine
CID 43142283
[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methanol
CID 117098981
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
[2-(3,4-dimethoxyphenyl)-3-pyridinyl]methanol
CID 54102100
2-[2-(4-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-ol
CID 82427189
ethyl 2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170884969

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate?
The IUPAC name of O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate (CID 139994195) is O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate.
What is the SMILES notation for O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate?
The canonical SMILES for O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate is CCOC(=S)Cc1ncc(-c2ccc(OC)c(OC)c2)cn1.
What is the InChIKey of O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate?
The InChIKey is ZEMQYAUJFVLJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-21-16(22)8-15-17-9-12(10-18-15)11-5-6-13(19-2)14(7-11)20-3/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate?
O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate has a molecular weight of 318.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate is sourced from PubChem (CID 139994195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).