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

C21H18N6 — CID 5275827

IUPAC4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H18N6/c1-14-11-17(7-9-22)12-15(2)20(14)26-19-8-10-24-21(27-19)25-18-5-3-16(13-23)4-6-18/h3-6,8,10-12H,7H2,1-2H3,(H2,24,25,26,27)
InChIKeyZKXJVUBVZRGELZ-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.52
Rot. Bonds5

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

4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 5275827) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID5275827
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H18N6/c1-14-11-17(7-9-22)12-15(2)20(14)26-19-8-10-24-21(27-19)25-18-5-3-16(13-23)4-6-18/h3-6,8,10-12H,7H2,1-2H3,(H2,24,25,26,27)
InChIKeyZKXJVUBVZRGELZ-UHFFFAOYSA-N
XLogP4.52
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 5275827) is 4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ZKXJVUBVZRGELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-14-11-17(7-9-22)12-15(2)20(14)26-19-8-10-24-21(27-19)25-18-5-3-16(13-23)4-6-18/h3-6,8,10-12H,7H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 354.42 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 5275827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).