ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate

C12H17N3O3S — CID 86760119

IUPACethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate
SMILESCCOC(=O)C(CSC(C)=O)Cc1cnc(N)nc1
InChIInChI=1S/C12H17N3O3S/c1-3-18-11(17)10(7-19-8(2)16)4-9-5-14-12(13)15-6-9/h5-6,10H,3-4,7H2,1-2H3,(H2,13,14,15)
InChIKeyYVNSYQPZOSTWCQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.06
Rot. Bonds6

About ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate

ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate (PubChem CID 86760119) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate
PubChem CID86760119
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nameethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate
SMILESCCOC(=O)C(CSC(C)=O)Cc1cnc(N)nc1
InChIInChI=1S/C12H17N3O3S/c1-3-18-11(17)10(7-19-8(2)16)4-9-5-14-12(13)15-6-9/h5-6,10H,3-4,7H2,1-2H3,(H2,13,14,15)
InChIKeyYVNSYQPZOSTWCQ-UHFFFAOYSA-N
XLogP1.06
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate?
The IUPAC name of ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate (CID 86760119) is ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate.
What is the SMILES notation for ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate?
The canonical SMILES for ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate is CCOC(=O)C(CSC(C)=O)Cc1cnc(N)nc1.
What is the InChIKey of ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate?
The InChIKey is YVNSYQPZOSTWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-18-11(17)10(7-19-8(2)16)4-9-5-14-12(13)15-6-9/h5-6,10H,3-4,7H2,1-2H3,(H2,13,14,15).
What are the key properties of ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate?
ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate has a molecular weight of 283.35 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate is sourced from PubChem (CID 86760119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).