ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate

C9H14N4O2S — CID 60589152

IUPACethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C9H14N4O2S/c1-3-15-8(14)5(2)16-9-12-6(10)4-7(11)13-9/h4-5H,3H2,1-2H3,(H4,10,11,12,13)
InChIKeyJLVREXXVZLHNNV-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.68
Rot. Bonds4

About ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate

ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate (PubChem CID 60589152) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
PubChem CID60589152
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Nameethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C9H14N4O2S/c1-3-15-8(14)5(2)16-9-12-6(10)4-7(11)13-9/h4-5H,3H2,1-2H3,(H4,10,11,12,13)
InChIKeyJLVREXXVZLHNNV-UHFFFAOYSA-N
XLogP0.68
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoate
CID 864590
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylpropanamide
CID 60665444
N-butyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 60718365
2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanehydrazide
CID 63581279
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 45133345
(2R)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[(2S)-butan-2-yl]propanamide
CID 37060825
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
CID 865761
ethyl 2-quinolin-2-ylsulfanylpropanoate
CID 46302535
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid
CID 103224246
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145388
(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 38968288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate (CID 60589152) is ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate is CCOC(=O)C(C)Sc1nc(N)cc(N)n1.
What is the InChIKey of ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is JLVREXXVZLHNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-3-15-8(14)5(2)16-9-12-6(10)4-7(11)13-9/h4-5H,3H2,1-2H3,(H4,10,11,12,13).
What are the key properties of ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 242.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 60589152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).