(2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol

C17H23N3O2S — CID 163312320

IUPAC(2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol
SMILESCSc1ccccc1OC[C@H](O)CNc1nc(C)c(C)c(C)n1
InChIInChI=1S/C17H23N3O2S/c1-11-12(2)19-17(20-13(11)3)18-9-14(21)10-22-15-7-5-6-8-16(15)23-4/h5-8,14,21H,9-10H2,1-4H3,(H,18,19,20)/t14-/m1/s1
InChIKeyDQCOJNYQMTXFAE-CQSZACIVSA-N
MW333.46 g/mol
LogP2.98
Rot. Bonds7

About (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol

(2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol (PubChem CID 163312320) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol
PubChem CID163312320
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol
SMILESCSc1ccccc1OC[C@H](O)CNc1nc(C)c(C)c(C)n1
InChIInChI=1S/C17H23N3O2S/c1-11-12(2)19-17(20-13(11)3)18-9-14(21)10-22-15-7-5-6-8-16(15)23-4/h5-8,14,21H,9-10H2,1-4H3,(H,18,19,20)/t14-/m1/s1
InChIKeyDQCOJNYQMTXFAE-CQSZACIVSA-N
XLogP2.98
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol with MolForge

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Related Compounds

1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 19823566
1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol
CID 107644730
1-(2,6-dimethylanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 62332238
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 12619640
1-(2-fluorophenoxy)-3-[(1-methylpyrazol-4-yl)amino]propan-2-ol
CID 79779553
1-(2-fluoro-5-methylanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 60900206
(2S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 95125925
methyl 2-bromo-3-(2-methylsulfanylphenoxy)propanoate
CID 81091823
1-(5-chloro-2-methylanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 60903073
1-(4-fluoro-2-iodoanilino)-3-(2-methylphenoxy)propan-2-ol
CID 79759629

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol?
The IUPAC name of (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol (CID 163312320) is (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol is CSc1ccccc1OC[C@H](O)CNc1nc(C)c(C)c(C)n1.
What is the InChIKey of (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol?
The InChIKey is DQCOJNYQMTXFAE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11-12(2)19-17(20-13(11)3)18-9-14(21)10-22-15-7-5-6-8-16(15)23-4/h5-8,14,21H,9-10H2,1-4H3,(H,18,19,20)/t14-/m1/s1.
What are the key properties of (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol?
(2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol has a molecular weight of 333.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol is sourced from PubChem (CID 163312320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).