1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol

C20H22N4O4S — CID 24824538

IUPAC1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol
SMILESCOc1cccc(C(O)CNc2ccnc(Nc3cccc(S(C)(=O)=O)c3)n2)c1
InChIInChI=1S/C20H22N4O4S/c1-28-16-7-3-5-14(11-16)18(25)13-22-19-9-10-21-20(24-19)23-15-6-4-8-17(12-15)29(2,26)27/h3-12,18,25H,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyIJNGMMVGDLVDSD-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.78
Rot. Bonds8

About 1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol

1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol (PubChem CID 24824538) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol
PubChem CID24824538
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol
SMILESCOc1cccc(C(O)CNc2ccnc(Nc3cccc(S(C)(=O)=O)c3)n2)c1
InChIInChI=1S/C20H22N4O4S/c1-28-16-7-3-5-14(11-16)18(25)13-22-19-9-10-21-20(24-19)23-15-6-4-8-17(12-15)29(2,26)27/h3-12,18,25H,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyIJNGMMVGDLVDSD-UHFFFAOYSA-N
XLogP2.78
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(2-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol
CID 71125354
1-(3-methoxyphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
CID 24824694
2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol
CID 24824262
3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 24823180
2-N-(3-methoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886107
2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 24822683
1-(3-methoxyphenyl)-2-[(6-methylpyrazin-2-yl)amino]ethanol
CID 133470904
4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 69194326
4-N-[(2-fluorophenyl)methyl]-2-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112891171
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481
3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]benzamide
CID 107811332
4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine
CID 87388049

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol (CID 24824538) is 1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol is COc1cccc(C(O)CNc2ccnc(Nc3cccc(S(C)(=O)=O)c3)n2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol?
The InChIKey is IJNGMMVGDLVDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-28-16-7-3-5-14(11-16)18(25)13-22-19-9-10-21-20(24-19)23-15-6-4-8-17(12-15)29(2,26)27/h3-12,18,25H,13H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol?
1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol has a molecular weight of 414.49 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 24824538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).