4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile

C23H20N6 — CID 16723683

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCCc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H20N6/c1-3-19-14-18(5-4-11-24)13-16(2)22(19)28-21-10-12-26-23(29-21)27-20-8-6-17(15-25)7-9-20/h4-10,12-14H,3H2,1-2H3,(H2,26,27,28,29)/b5-4+
InChIKeyFMACYQZFLAKYTF-SNAWJCMRSA-N
MW380.46 g/mol
LogP5.24
Rot. Bonds6

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 16723683) has the molecular formula C23H20N6 and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID16723683
Molecular FormulaC23H20N6
Molecular Weight380.46 g/mol
Exact Mass380.17
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCCc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H20N6/c1-3-19-14-18(5-4-11-24)13-16(2)22(19)28-21-10-12-26-23(29-21)27-20-8-6-17(15-25)7-9-20/h4-10,12-14H,3H2,1-2H3,(H2,26,27,28,29)/b5-4+
InChIKeyFMACYQZFLAKYTF-SNAWJCMRSA-N
XLogP5.24
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.24
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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Related Compounds

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CID 214347
Rilpivirine
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4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
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8-Methyl-6-(4-methyl-1-piperazinyl)-11H-pyrido(2,3-b)(1,4)benzodiazepine
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N-(3,4-dimethylphenyl)-6-methylquinazolin-4-amine
CID 720610
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 16723683) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile is CCc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FMACYQZFLAKYTF-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H20N6/c1-3-19-14-18(5-4-11-24)13-16(2)22(19)28-21-10-12-26-23(29-21)27-20-8-6-17(15-25)7-9-20/h4-10,12-14H,3H2,1-2H3,(H2,26,27,28,29)/b5-4+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 380.46 g/mol, XLogP of 5.24, 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-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 16723683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).