4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile

C23H20N6O — CID 76590317

IUPAC4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C=CC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1CO
InChIInChI=1S/C23H20N6O/c1-15-10-18(4-3-9-24)11-16(2)21(15)28-22-19(14-30)13-26-23(29-22)27-20-7-5-17(12-25)6-8-20/h3-8,10-11,13,30H,14H2,1-2H3,(H2,26,27,28,29)
InChIKeyGNKVHYAGWBEETB-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.48
Rot. Bonds6

About 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 76590317) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID76590317
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C=CC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1CO
InChIInChI=1S/C23H20N6O/c1-15-10-18(4-3-9-24)11-16(2)21(15)28-22-19(14-30)13-26-23(29-22)27-20-7-5-17(12-25)6-8-20/h3-8,10-11,13,30H,14H2,1-2H3,(H2,26,27,28,29)
InChIKeyGNKVHYAGWBEETB-UHFFFAOYSA-N
XLogP4.48
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
CID 24876120
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile
CID 11539515
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile
CID 88915160
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 73067959
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 11503923
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide
CID 24763105
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 59535877
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
CID 11713055
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 89018437
4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 44576555

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile (CID 76590317) is 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C=CC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1CO.
What is the InChIKey of 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GNKVHYAGWBEETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-15-10-18(4-3-9-24)11-16(2)21(15)28-22-19(14-30)13-26-23(29-22)27-20-7-5-17(12-25)6-8-20/h3-8,10-11,13,30H,14H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 396.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 76590317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).