ethyl 3-pyrimidin-4-ylsulfanylpropanoate

C9H12N2O2S — CID 63697970

IUPACethyl 3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCOC(=O)CCSc1ccncn1
InChIInChI=1S/C9H12N2O2S/c1-2-13-9(12)4-6-14-8-3-5-10-7-11-8/h3,5,7H,2,4,6H2,1H3
InChIKeyOXQCXVMJHADOLB-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.52
Rot. Bonds5

About ethyl 3-pyrimidin-4-ylsulfanylpropanoate

ethyl 3-pyrimidin-4-ylsulfanylpropanoate (PubChem CID 63697970) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 3-pyrimidin-4-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-pyrimidin-4-ylsulfanylpropanoate
PubChem CID63697970
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Nameethyl 3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCOC(=O)CCSc1ccncn1
InChIInChI=1S/C9H12N2O2S/c1-2-13-9(12)4-6-14-8-3-5-10-7-11-8/h3,5,7H,2,4,6H2,1H3
InChIKeyOXQCXVMJHADOLB-UHFFFAOYSA-N
XLogP1.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate
CID 166660845
ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate
CID 63698194
ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63696552
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate
CID 3058459
ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63919488
2-(ethylamino)-2-methyl-4-pyrimidin-4-ylsulfanylbutanamide
CID 63697844
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
CID 63696062
ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 55227872
N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide
CID 63695851
2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol
CID 114496311

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyrimidin-4-ylsulfanylpropanoate?
The IUPAC name of ethyl 3-pyrimidin-4-ylsulfanylpropanoate (CID 63697970) is ethyl 3-pyrimidin-4-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-pyrimidin-4-ylsulfanylpropanoate?
The canonical SMILES for ethyl 3-pyrimidin-4-ylsulfanylpropanoate is CCOC(=O)CCSc1ccncn1.
What is the InChIKey of ethyl 3-pyrimidin-4-ylsulfanylpropanoate?
The InChIKey is OXQCXVMJHADOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-2-13-9(12)4-6-14-8-3-5-10-7-11-8/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 3-pyrimidin-4-ylsulfanylpropanoate?
ethyl 3-pyrimidin-4-ylsulfanylpropanoate has a molecular weight of 212.27 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyrimidin-4-ylsulfanylpropanoate is sourced from PubChem (CID 63697970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).