ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate

C10H13N3O2S — CID 3170183

IUPACethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate
SMILESC=CCSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C10H13N3O2S/c1-3-5-16-10-12-6-7(8(11)13-10)9(14)15-4-2/h3,6H,1,4-5H2,2H3,(H2,11,12,13)
InChIKeyLHPSMRIEHWJIBI-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.51
Rot. Bonds5

About ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate (PubChem CID 3170183) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate
PubChem CID3170183
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Nameethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate
SMILESC=CCSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C10H13N3O2S/c1-3-5-16-10-12-6-7(8(11)13-10)9(14)15-4-2/h3,6H,1,4-5H2,2H3,(H2,11,12,13)
InChIKeyLHPSMRIEHWJIBI-UHFFFAOYSA-N
XLogP1.51
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate (CID 3170183) is ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate is C=CCSc1ncc(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate?
The InChIKey is LHPSMRIEHWJIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-3-5-16-10-12-6-7(8(11)13-10)9(14)15-4-2/h3,6H,1,4-5H2,2H3,(H2,11,12,13).
What are the key properties of ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-prop-2-enylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 3170183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).