3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol

C19H16N4O2S — CID 25153398

IUPAC3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(C#Cc3cccc(O)c3)cn2)c1
InChIInChI=1S/C19H16N4O2S/c1-26(20,25)18-7-3-5-16(11-18)23-19-21-12-15(13-22-19)9-8-14-4-2-6-17(24)10-14/h2-7,10-13,20,24H,1H3,(H,21,22,23)
InChIKeyKUVBDCALQZTPFR-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.36
Rot. Bonds3

About 3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol

3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol (PubChem CID 25153398) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol.

Molecular Properties

Compound Name3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol
PubChem CID25153398
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(C#Cc3cccc(O)c3)cn2)c1
InChIInChI=1S/C19H16N4O2S/c1-26(20,25)18-7-3-5-16(11-18)23-19-21-12-15(13-22-19)9-8-14-4-2-6-17(24)10-14/h2-7,10-13,20,24H,1H3,(H,21,22,23)
InChIKeyKUVBDCALQZTPFR-UHFFFAOYSA-N
XLogP3.36
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[6-(methylsulfonimidoyl)quinazolin-4-yl]amino]phenol
CID 42641380
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
2-(3-hydroxyanilino)pyrimidine-5-carbaldehyde
CID 115028979
3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]phenol
CID 58542289
2-(3-ethynylanilino)quinazolin-6-ol
CID 87551499
[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 58985658
3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol
CID 143913385
(2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol
CID 91163227
3-[(4-amino-1,3,5-triazin-2-yl)amino]phenol
CID 4125292
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
CID 58985763
3-[(5-methoxy-4-piperazin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 171849376

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol?
The IUPAC name of 3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol (CID 25153398) is 3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol.
What is the SMILES notation for 3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol?
The canonical SMILES for 3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol is [H]N=S(C)(=O)c1cccc(Nc2ncc(C#Cc3cccc(O)c3)cn2)c1.
What is the InChIKey of 3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol?
The InChIKey is KUVBDCALQZTPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-26(20,25)18-7-3-5-16(11-18)23-19-21-12-15(13-22-19)9-8-14-4-2-6-17(24)10-14/h2-7,10-13,20,24H,1H3,(H,21,22,23).
What are the key properties of 3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol?
3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol has a molecular weight of 364.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]ethynyl]phenol is sourced from PubChem (CID 25153398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).