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

C23H22N6 — CID 5270795

IUPAC4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(CC(C)C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H22N6/c1-15(13-24)10-19-11-16(2)22(17(3)12-19)28-21-8-9-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-9,11-12,15H,10H2,1-3H3,(H2,26,27,28,29)
InChIKeyZTLXQQJVQGGETN-UHFFFAOYSA-N
MW382.47 g/mol
LogP5.15
Rot. Bonds6

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

4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 5270795) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID5270795
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(CC(C)C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H22N6/c1-15(13-24)10-19-11-16(2)22(17(3)12-19)28-21-8-9-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-9,11-12,15H,10H2,1-3H3,(H2,26,27,28,29)
InChIKeyZTLXQQJVQGGETN-UHFFFAOYSA-N
XLogP5.15
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.15
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-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 5270795) is 4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(CC(C)C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ZTLXQQJVQGGETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6/c1-15(13-24)10-19-11-16(2)22(17(3)12-19)28-21-8-9-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-9,11-12,15H,10H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 382.47 g/mol, XLogP of 5.15, 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-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 5270795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).