methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate

C8H12N4O2S — CID 40669544

IUPACmethyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(N)cc(N)n1
InChIInChI=1S/C8H12N4O2S/c1-14-7(13)2-3-15-8-11-5(9)4-6(10)12-8/h4H,2-3H2,1H3,(H4,9,10,11,12)
InChIKeySXXBIWSXUQOWPG-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.30
Rot. Bonds4

About methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate

methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate (PubChem CID 40669544) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
PubChem CID40669544
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Namemethyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(N)cc(N)n1
InChIInChI=1S/C8H12N4O2S/c1-14-7(13)2-3-15-8-11-5(9)4-6(10)12-8/h4H,2-3H2,1H3,(H4,9,10,11,12)
InChIKeySXXBIWSXUQOWPG-UHFFFAOYSA-N
XLogP0.30
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate (CID 40669544) is methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate is COC(=O)CCSc1nc(N)cc(N)n1.
What is the InChIKey of methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is SXXBIWSXUQOWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-14-7(13)2-3-15-8-11-5(9)4-6(10)12-8/h4H,2-3H2,1H3,(H4,9,10,11,12).
What are the key properties of methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 228.28 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 40669544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).