ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate

C9H13N3O2S — CID 166660845

IUPACethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccnc(N)n1
InChIInChI=1S/C9H13N3O2S/c1-2-14-8(13)4-6-15-7-3-5-11-9(10)12-7/h3,5H,2,4,6H2,1H3,(H2,10,11,12)
InChIKeyZURKSBWLWMOCRN-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.10
Rot. Bonds5

About ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate

ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate (PubChem CID 166660845) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate
PubChem CID166660845
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Nameethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccnc(N)n1
InChIInChI=1S/C9H13N3O2S/c1-2-14-8(13)4-6-15-7-3-5-11-9(10)12-7/h3,5H,2,4,6H2,1H3,(H2,10,11,12)
InChIKeyZURKSBWLWMOCRN-UHFFFAOYSA-N
XLogP1.10
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-pyrimidin-4-ylsulfanylpropanoate
CID 63697970
2-(2-aminopyrimidin-4-yl)sulfanylethanol
CID 80884824
ethyl 2-(2-hydrazinylpyrimidin-4-yl)sulfanylacetate
CID 80922675
4-(3-methoxypropylsulfanyl)pyrimidin-2-amine
CID 80890158
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
CID 112724335
ethyl 2-(2-phenylpyrimidin-4-yl)sulfanylacetate
CID 141154570
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
CID 91102227
ethyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106920837
ethyl propanoate;pyrimidin-2-amine
CID 175262860

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate (CID 166660845) is ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate is CCOC(=O)CCSc1ccnc(N)n1.
What is the InChIKey of ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is ZURKSBWLWMOCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-2-14-8(13)4-6-15-7-3-5-11-9(10)12-7/h3,5H,2,4,6H2,1H3,(H2,10,11,12).
What are the key properties of ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate?
ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 227.29 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 166660845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).