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

C22H20N6 — CID 5270788

IUPAC4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H20N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h5-9,11-13H,3-4H2,1-2H3,(H2,25,26,27,28)
InChIKeyFXOGXMVMRGLWIG-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.91
Rot. Bonds6

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

4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 5270788) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID5270788
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H20N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h5-9,11-13H,3-4H2,1-2H3,(H2,25,26,27,28)
InChIKeyFXOGXMVMRGLWIG-UHFFFAOYSA-N
XLogP4.91
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 5270788) is 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(CCC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FXOGXMVMRGLWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h5-9,11-13H,3-4H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 368.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 5270788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).