4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile

C22H18N6 — CID 53372853

IUPAC4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile
SMILES[2H]/C(C#N)=C(/[2H])c1c([2H])c(C([2H])([2H])[2H])c(Nc2nc(Nc3cc([2H])c(C#N)c([2H])c3)nc([2H])c2[2H])c(C([2H])([2H])[2H])c1[2H]
InChIInChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+/i1D3,2D3,3D,4D,5D,6D,9D,11D,12D,13D
InChIKeyYIBOMRUWOWDFLG-NKBMEKRJSA-N
MW380.51 g/mol
LogP4.99
Rot. Bonds7

About 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile

4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile (PubChem CID 53372853) has the molecular formula C22H18N6 and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile
PubChem CID53372853
Molecular FormulaC22H18N6
Molecular Weight380.51 g/mol
Exact Mass380.25
IUPAC Name4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile
SMILES[2H]/C(C#N)=C(/[2H])c1c([2H])c(C([2H])([2H])[2H])c(Nc2nc(Nc3cc([2H])c(C#N)c([2H])c3)nc([2H])c2[2H])c(C([2H])([2H])[2H])c1[2H]
InChIInChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+/i1D3,2D3,3D,4D,5D,6D,9D,11D,12D,13D
InChIKeyYIBOMRUWOWDFLG-NKBMEKRJSA-N
XLogP4.99
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile with MolForge

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Related Compounds

4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile
CID 53373392
4-[[4-[4-[(E)-2-cyanoethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile
CID 53371941
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile
CID 53372848
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-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 44576555
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 134816495
4-[[4-[3-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 122602448
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
CID 24876120
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
CID 72541792
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile (CID 53372853) is 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile is [2H]/C(C#N)=C(/[2H])c1c([2H])c(C([2H])([2H])[2H])c(Nc2nc(Nc3cc([2H])c(C#N)c([2H])c3)nc([2H])c2[2H])c(C([2H])([2H])[2H])c1[2H].
What is the InChIKey of 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile?
The InChIKey is YIBOMRUWOWDFLG-NKBMEKRJSA-N. The full InChI is InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+/i1D3,2D3,3D,4D,5D,6D,9D,11D,12D,13D.
What are the key properties of 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile?
4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile has a molecular weight of 380.51 g/mol, XLogP of 4.99, 7 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-cyano-1,2-dideuterioethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]-2,6-dideuteriobenzonitrile is sourced from PubChem (CID 53372853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).