4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile

C19H20N6 — CID 166562919

IUPAC4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile
SMILES[C-]#[N+]/C(=C\c1ncc(N(C)CCN(C)C)cn1)c1ccc(C#N)cc1
InChIInChI=1S/C19H20N6/c1-21-18(16-7-5-15(12-20)6-8-16)11-19-22-13-17(14-23-19)25(4)10-9-24(2)3/h5-8,11,13-14H,9-10H2,2-4H3/b18-11-
InChIKeyRUPRDZBGKLYTDB-WQRHYEAKSA-N
MW332.41 g/mol
LogP2.76
Rot. Bonds6

About 4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile

4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile (PubChem CID 166562919) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile
PubChem CID166562919
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile
SMILES[C-]#[N+]/C(=C\c1ncc(N(C)CCN(C)C)cn1)c1ccc(C#N)cc1
InChIInChI=1S/C19H20N6/c1-21-18(16-7-5-15(12-20)6-8-16)11-19-22-13-17(14-23-19)25(4)10-9-24(2)3/h5-8,11,13-14H,9-10H2,2-4H3/b18-11-
InChIKeyRUPRDZBGKLYTDB-WQRHYEAKSA-N
XLogP2.76
TPSA60.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine
CID 165057771
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
4-[(E)-1-(dimethylamino)prop-1-enyl]benzonitrile
CID 134569639
6-[2-(dimethylamino)ethyl]pyridine-3-carbonitrile
CID 82411113
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 167942565
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile
CID 79214308
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate
CID 60573978
4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile
CID 58032636
1-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-N-methylmethanesulfonamide
CID 55225990

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile (CID 166562919) is 4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile is [C-]#[N+]/C(=C\c1ncc(N(C)CCN(C)C)cn1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile?
The InChIKey is RUPRDZBGKLYTDB-WQRHYEAKSA-N. The full InChI is InChI=1S/C19H20N6/c1-21-18(16-7-5-15(12-20)6-8-16)11-19-22-13-17(14-23-19)25(4)10-9-24(2)3/h5-8,11,13-14H,9-10H2,2-4H3/b18-11-.
What are the key properties of 4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile?
4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile has a molecular weight of 332.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]-1-isocyanoethenyl]benzonitrile is sourced from PubChem (CID 166562919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).