4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C23H22N6O — CID 5275828

IUPAC4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(COCCC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H22N6O/c1-16-12-19(15-30-11-3-9-24)13-17(2)22(16)28-21-8-10-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-8,10,12-13H,3,11,15H2,1-2H3,(H2,26,27,28,29)
InChIKeyWXIJPLHCYXCOCR-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.88
Rot. Bonds8

About 4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 5275828) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID5275828
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(COCCC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H22N6O/c1-16-12-19(15-30-11-3-9-24)13-17(2)22(16)28-21-8-10-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-8,10,12-13H,3,11,15H2,1-2H3,(H2,26,27,28,29)
InChIKeyWXIJPLHCYXCOCR-UHFFFAOYSA-N
XLogP4.88
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 5275828) is 4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(COCCC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is WXIJPLHCYXCOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-16-12-19(15-30-11-3-9-24)13-17(2)22(16)28-21-8-10-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-8,10,12-13H,3,11,15H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 5275828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).