4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide

C55H51IN12O3 — CID 161331574

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide (PubChem CID 161331574) has the molecular formula C55H51IN12O3 and a molecular weight of 1055.00 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide
• PubChem CID: 161331574
• Molecular Formula: C55H51IN12O3
• Molecular Weight: 1055.00 g/mol
• Exact Mass: 1054.33
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide
• SMILES: CC.COc1ccccc1C(O)c1cc(Nc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)n1.Cc1cc(/C=C/C#N)cc(C)c1Nc1cc(C=O)nc(Nc2ccc(C#N)cc2)n1.I
• InChI: InChI=1S/C30H26N6O2.C23H18N6O.C2H6.HI/c1-19-15-22(7-6-14-31)16-20(2)28(19)35-27-17-25(29(37)24-8-4-5-9-26(24)38-3)34-30(36-27)33-23-12-10-21(18-32)11-13-23;1-15-10-18(4-3-9-24)11-16(2)22(15)28-21-12-20(14-30)27-23(29-21)26-19-7-5-17(13-25)6-8-19;1-2;/h4-13,15-17,29,37H,1-3H3,(H2,33,34,35,36);3-8,10-12,14H,1-2H3,(H2,26,27,28,29);1-2H3;1H/b7-6+;4-3+
• InChIKey: ROGGFJJRLVIFIJ-PIFHNAGQSA-N
• XLogP: 12.53
• TPSA: 241.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.00
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide?

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide (CID 161331574) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide.

What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide?

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide is CC.COc1ccccc1C(O)c1cc(Nc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)n1.Cc1cc(/C=C/C#N)cc(C)c1Nc1cc(C=O)nc(Nc2ccc(C#N)cc2)n1.I.

What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide?

The InChIKey is ROGGFJJRLVIFIJ-PIFHNAGQSA-N. The full InChI is InChI=1S/C30H26N6O2.C23H18N6O.C2H6.HI/c1-19-15-22(7-6-14-31)16-20(2)28(19)35-27-17-25(29(37)24-8-4-5-9-26(24)38-3)34-30(36-27)33-23-12-10-21(18-32)11-13-23;1-15-10-18(4-3-9-24)11-16(2)22(15)28-21-12-20(14-30)27-23(29-21)26-19-7-5-17(13-25)6-8-19;1-2;/h4-13,15-17,29,37H,1-3H3,(H2,33,34,35,36);3-8,10-12,14H,1-2H3,(H2,26,27,28,29);1-2H3;1H/b7-6+;4-3+;;.

What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide?

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide has a molecular weight of 1055.00 g/mol, XLogP of 12.53, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide is sourced from PubChem (CID 161331574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).