3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol

C10H17N3O2S2 — CID 80895045

IUPAC3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCCNc1cc(SCC(O)CO)nc(SC)n1
InChIInChI=1S/C10H17N3O2S2/c1-3-11-8-4-9(13-10(12-8)16-2)17-6-7(15)5-14/h4,7,14-15H,3,5-6H2,1-2H3,(H,11,12,13)
InChIKeyQCBPWBUEEKHXJV-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.08
Rot. Bonds7

About 3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol

3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol (PubChem CID 80895045) has the molecular formula C10H17N3O2S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol
PubChem CID80895045
Molecular FormulaC10H17N3O2S2
Molecular Weight275.40 g/mol
Exact Mass275.08
IUPAC Name3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCCNc1cc(SCC(O)CO)nc(SC)n1
InChIInChI=1S/C10H17N3O2S2/c1-3-11-8-4-9(13-10(12-8)16-2)17-6-7(15)5-14/h4,7,14-15H,3,5-6H2,1-2H3,(H,11,12,13)
InChIKeyQCBPWBUEEKHXJV-UHFFFAOYSA-N
XLogP1.08
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol (CID 80895045) is 3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol is CCNc1cc(SCC(O)CO)nc(SC)n1.
What is the InChIKey of 3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol?
The InChIKey is QCBPWBUEEKHXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S2/c1-3-11-8-4-9(13-10(12-8)16-2)17-6-7(15)5-14/h4,7,14-15H,3,5-6H2,1-2H3,(H,11,12,13).
What are the key properties of 3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol?
3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol has a molecular weight of 275.40 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 80895045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).