ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate

C10H14N2O2S — CID 63696552

IUPACethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCOC(=O)C(C)CSc1ccncn1
InChIInChI=1S/C10H14N2O2S/c1-3-14-10(13)8(2)6-15-9-4-5-11-7-12-9/h4-5,7-8H,3,6H2,1-2H3
InChIKeyZFBOPXZICJBSGR-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.77
Rot. Bonds5

About ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate

ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate (PubChem CID 63696552) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
PubChem CID63696552
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Nameethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCOC(=O)C(C)CSc1ccncn1
InChIInChI=1S/C10H14N2O2S/c1-3-14-10(13)8(2)6-15-9-4-5-11-7-12-9/h4-5,7-8H,3,6H2,1-2H3
InChIKeyZFBOPXZICJBSGR-UHFFFAOYSA-N
XLogP1.77
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate
CID 63695897
ethyl 2-methyl-3-pyrazin-2-ylsulfanylpropanoate
CID 63381166
(2R)-1-pyrimidin-4-ylsulfanylpropan-2-ol
CID 106933386
N'-hydroxy-2-methyl-3-pyrimidin-4-ylsulfanylpropanimidamide
CID 77017384
ethyl 3-pyrimidin-4-ylsulfanylpropanoate
CID 63697970
2-amino-3-pyrimidin-4-ylsulfanylpropanamide
CID 63695895
2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanamide
CID 63696968
ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate
CID 10059013
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate
CID 63698194
2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropan-1-ol
CID 64808416
1-(4-propoxyphenyl)-2-pyrimidin-4-ylsulfanylethanamine
CID 64628453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate (CID 63696552) is ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate is CCOC(=O)C(C)CSc1ccncn1.
What is the InChIKey of ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate?
The InChIKey is ZFBOPXZICJBSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-3-14-10(13)8(2)6-15-9-4-5-11-7-12-9/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate?
ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate has a molecular weight of 226.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate is sourced from PubChem (CID 63696552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).