4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile

C24H22N6 — CID 16723684

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C(C)C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H22N6/c1-16(2)21-14-19(5-4-11-25)13-17(3)23(21)29-22-10-12-27-24(30-22)28-20-8-6-18(15-26)7-9-20/h4-10,12-14,16H,1-3H3,(H2,27,28,29,30)/b5-4+
InChIKeyMTPFIDZFRGWYBS-SNAWJCMRSA-N
MW394.48 g/mol
LogP5.80
Rot. Bonds6

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 16723684) has the molecular formula C24H22N6 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID16723684
Molecular FormulaC24H22N6
Molecular Weight394.48 g/mol
Exact Mass394.19
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C(C)C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H22N6/c1-16(2)21-14-19(5-4-11-25)13-17(3)23(21)29-22-10-12-27-24(30-22)28-20-8-6-18(15-26)7-9-20/h4-10,12-14,16H,1-3H3,(H2,27,28,29,30)/b5-4+
InChIKeyMTPFIDZFRGWYBS-SNAWJCMRSA-N
XLogP5.80
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.80
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)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 16723684) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C(C)C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is MTPFIDZFRGWYBS-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H22N6/c1-16(2)21-14-19(5-4-11-25)13-17(3)23(21)29-22-10-12-27-24(30-22)28-20-8-6-18(15-26)7-9-20/h4-10,12-14,16H,1-3H3,(H2,27,28,29,30)/b5-4+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 394.48 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 16723684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).