4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten

C23H23N6W- — CID 159566057

IUPAC4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten
SMILESCc1cc(C=CC=CN)cc(C)c1N.N#Cc1ccc(Nc2n[c-]ccn2)cc1.[W]
InChIInChI=1S/C12H16N2.C11H7N4.W/c1-9-7-11(5-3-4-6-13)8-10(2)12(9)14;12-8-9-2-4-10(5-3-9)15-11-13-6-1-7-14-11;/h3-8H,13-14H2,1-2H3;1-6H,(H,13,14,15);/q;-1;
InChIKeyJCLQNUXPKCQJGY-UHFFFAOYSA-N
MW567.32 g/mol
LogP4.26
Rot. Bonds4

About 4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten

4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten (PubChem CID 159566057) has the molecular formula C23H23N6W- and a molecular weight of 567.32 g/mol. Its IUPAC name is 4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten.

Molecular Properties

Compound Name4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten
PubChem CID159566057
Molecular FormulaC23H23N6W-
Molecular Weight567.32 g/mol
Exact Mass567.15
IUPAC Name4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten
SMILESCc1cc(C=CC=CN)cc(C)c1N.N#Cc1ccc(Nc2n[c-]ccn2)cc1.[W]
InChIInChI=1S/C12H16N2.C11H7N4.W/c1-9-7-11(5-3-4-6-13)8-10(2)12(9)14;12-8-9-2-4-10(5-3-9)15-11-13-6-1-7-14-11;/h3-8H,13-14H2,1-2H3;1-6H,(H,13,14,15);/q;-1;
InChIKeyJCLQNUXPKCQJGY-UHFFFAOYSA-N
XLogP4.26
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.32
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
CID 163760795
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 159726970
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 176542646
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[(4-amino-5-methyl-2-pyridinyl)amino]benzonitrile
CID 83266611
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten
CID 159884460
4-[(4-methyl-3-pyridinyl)amino]benzonitrile
CID 55220100
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide
CID 24763105

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten?
The IUPAC name of 4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten (CID 159566057) is 4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten.
What is the SMILES notation for 4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten?
The canonical SMILES for 4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten is Cc1cc(C=CC=CN)cc(C)c1N.N#Cc1ccc(Nc2n[c-]ccn2)cc1.[W].
What is the InChIKey of 4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten?
The InChIKey is JCLQNUXPKCQJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C11H7N4.W/c1-9-7-11(5-3-4-6-13)8-10(2)12(9)14;12-8-9-2-4-10(5-3-9)15-11-13-6-1-7-14-11;/h3-8H,13-14H2,1-2H3;1-6H,(H,13,14,15);/q;-1;.
What are the key properties of 4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten?
4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten has a molecular weight of 567.32 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten is sourced from PubChem (CID 159566057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).