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

C12H21N3OS — CID 80937744

IUPAC3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
SMILESCCNc1cc(SCC(C)CO)nc(CC)n1
InChIInChI=1S/C12H21N3OS/c1-4-10-14-11(13-5-2)6-12(15-10)17-8-9(3)7-16/h6,9,16H,4-5,7-8H2,1-3H3,(H,13,14,15)
InChIKeyBJTJAMJHELPHMR-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.19
Rot. Bonds7

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

3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol (PubChem CID 80937744) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
PubChem CID80937744
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
SMILESCCNc1cc(SCC(C)CO)nc(CC)n1
InChIInChI=1S/C12H21N3OS/c1-4-10-14-11(13-5-2)6-12(15-10)17-8-9(3)7-16/h6,9,16H,4-5,7-8H2,1-3H3,(H,13,14,15)
InChIKeyBJTJAMJHELPHMR-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-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-2-methylpropan-1-ol
CID 80937587
3-(2-ethyl-6-hydrazinylpyrimidin-4-yl)sulfanylpropane-1,2-diol
CID 80938523
N-ethyl-2-propyl-6-propylsulfanylpyrimidin-4-amine
CID 80947510
tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688302
3-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanyl-2-methylpropan-1-ol
CID 80929005
N-methyl-6-(2-methylbutylsulfanyl)-2-propylpyrimidin-4-amine
CID 107765749
3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80895045
2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
CID 102720380
3-(6-hydrazinyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-2-methylpropan-1-ol
CID 80980092
N-ethyl-6-methylsulfanyl-2-propylpyrimidin-4-amine
CID 80947430
[6-(2-methylpropylsulfanyl)-2-propylpyrimidin-4-yl]hydrazine
CID 80947009
5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 106162556

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol (CID 80937744) is 3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol is CCNc1cc(SCC(C)CO)nc(CC)n1.
What is the InChIKey of 3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is BJTJAMJHELPHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-10-14-11(13-5-2)6-12(15-10)17-8-9(3)7-16/h6,9,16H,4-5,7-8H2,1-3H3,(H,13,14,15).
What are the key properties of 3-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol?
3-[2-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-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 80937744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).