3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol

C11H19N3O2S — CID 80894376

IUPAC3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCCNc1ncnc(SCC(O)CO)c1CC
InChIInChI=1S/C11H19N3O2S/c1-3-9-10(12-4-2)13-7-14-11(9)17-6-8(16)5-15/h7-8,15-16H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyVHEYYZVURLNSRL-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.92
Rot. Bonds7

About 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol

3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol (PubChem CID 80894376) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
PubChem CID80894376
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCCNc1ncnc(SCC(O)CO)c1CC
InChIInChI=1S/C11H19N3O2S/c1-3-9-10(12-4-2)13-7-14-11(9)17-6-8(16)5-15/h7-8,15-16H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyVHEYYZVURLNSRL-UHFFFAOYSA-N
XLogP0.92
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
CID 80891280
3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894857
2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842162
3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol
CID 103880320
2-[5-ethyl-6-(methylamino)pyrimidin-4-yl]sulfanylethanol
CID 80884568
3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894566
3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propane-1,2-diol
CID 80850758
N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 80888888
4-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]butan-2-ol
CID 80841124
3-[5-ethyl-6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 80890303
2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]ethanol
CID 80771706
6-N,5-diethyl-4-N-pentan-3-ylpyrimidine-4,6-diamine
CID 80769783

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol (CID 80894376) is 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol is CCNc1ncnc(SCC(O)CO)c1CC.
What is the InChIKey of 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The InChIKey is VHEYYZVURLNSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-9-10(12-4-2)13-7-14-11(9)17-6-8(16)5-15/h7-8,15-16H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol has a molecular weight of 257.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 80894376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).