2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile

C22H22N4OS — CID 123728671

IUPAC2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCC(C)COc1ccc(-c2ccnc(Nc3cccc(CS)c3)n2)cc1C#N
InChIInChI=1S/C22H22N4OS/c1-15(2)13-27-21-7-6-17(11-18(21)12-23)20-8-9-24-22(26-20)25-19-5-3-4-16(10-19)14-28/h3-11,15,28H,13-14H2,1-2H3,(H,24,25,26)
InChIKeyQYNGBWVZBQMROM-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.22
Rot. Bonds7

About 2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile

2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 123728671) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID123728671
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCC(C)COc1ccc(-c2ccnc(Nc3cccc(CS)c3)n2)cc1C#N
InChIInChI=1S/C22H22N4OS/c1-15(2)13-27-21-7-6-17(11-18(21)12-23)20-8-9-24-22(26-20)25-19-5-3-4-16(10-19)14-28/h3-11,15,28H,13-14H2,1-2H3,(H,24,25,26)
InChIKeyQYNGBWVZBQMROM-UHFFFAOYSA-N
XLogP5.22
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 162152538
5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile
CID 173047408
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile
CID 142644542
2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67115632
4-(2-butan-2-yloxy-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 16746118
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 67114591
2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 152628706
5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 89052706
2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71520700
5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114575

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile (CID 123728671) is 2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile is CC(C)COc1ccc(-c2ccnc(Nc3cccc(CS)c3)n2)cc1C#N.
What is the InChIKey of 2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is QYNGBWVZBQMROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15(2)13-27-21-7-6-17(11-18(21)12-23)20-8-9-24-22(26-20)25-19-5-3-4-16(10-19)14-28/h3-11,15,28H,13-14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile?
2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 390.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 123728671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).