3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol

C12H21N3OS — CID 80891280

IUPAC3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
SMILESCCNc1ncnc(SCC(C)CO)c1CC
InChIInChI=1S/C12H21N3OS/c1-4-10-11(13-5-2)14-8-15-12(10)17-7-9(3)6-16/h8-9,16H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyXOZSLMANVBVAAD-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.19
Rot. Bonds7

About 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol

3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol (PubChem CID 80891280) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
PubChem CID80891280
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
SMILESCCNc1ncnc(SCC(C)CO)c1CC
InChIInChI=1S/C12H21N3OS/c1-4-10-11(13-5-2)14-8-15-12(10)17-7-9(3)6-16/h8-9,16H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyXOZSLMANVBVAAD-UHFFFAOYSA-N
XLogP2.19
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894376
2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842162
4-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]butan-2-ol
CID 80841124
2-[5-ethyl-6-(methylamino)pyrimidin-4-yl]sulfanylethanol
CID 80884568
3-(5-fluoro-6-methylpyrimidin-4-yl)sulfanyl-2-methylpropan-1-ol
CID 103736624
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
CID 80891276
N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 80888888
3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894857
3-[5-ethyl-6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 80890303
6-N,5-diethyl-4-N-(3-methyl-2-propan-2-ylbutyl)pyrimidine-4,6-diamine
CID 102908943
4-N-(2,3-dimethylbutyl)-6-N,5-diethylpyrimidine-4,6-diamine
CID 80844938
N-ethyl-5-methyl-6-propan-2-ylsulfanylpyrimidin-4-amine
CID 80885461

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol (CID 80891280) is 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol is CCNc1ncnc(SCC(C)CO)c1CC.
What is the InChIKey of 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is XOZSLMANVBVAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-10-11(13-5-2)14-8-15-12(10)17-7-9(3)6-16/h8-9,16H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol?
3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 255.39 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 80891280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).