4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C23H20N6 — CID 5270787

IUPAC4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESC/C(=C\C#N)c1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C23H20N6/c1-15(8-10-24)19-12-16(2)22(17(3)13-19)28-21-9-11-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-9,11-13H,1-3H3,(H2,26,27,28,29)/b15-8+
InChIKeyYRLAKNZUGZVXIL-OVCLIPMQSA-N
MW380.46 g/mol
LogP5.38
Rot. Bonds5

About 4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 5270787) has the molecular formula C23H20N6 and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID5270787
Molecular FormulaC23H20N6
Molecular Weight380.46 g/mol
Exact Mass380.17
IUPAC Name4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESC/C(=C\C#N)c1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C23H20N6/c1-15(8-10-24)19-12-16(2)22(17(3)13-19)28-21-9-11-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-9,11-13H,1-3H3,(H2,26,27,28,29)/b15-8+
InChIKeyYRLAKNZUGZVXIL-OVCLIPMQSA-N
XLogP5.38
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 5270787) is 4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is C/C(=C\C#N)c1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is YRLAKNZUGZVXIL-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H20N6/c1-15(8-10-24)19-12-16(2)22(17(3)13-19)28-21-9-11-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-9,11-13H,1-3H3,(H2,26,27,28,29)/b15-8+.
What are the key properties of 4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 380.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 5270787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).