3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile

C18H22N6O — CID 135521602

IUPAC3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(C)c1
InChIInChI=1S/C18H22N6O/c1-4-24(9-5-8-19)16-7-6-15(13(2)10-16)12-20-23-18-21-14(3)11-17(25)22-18/h6-7,10-12H,4-5,9H2,1-3H3,(H2,21,22,23,25)/b20-12+
InChIKeyIEYQDFZDQPQRQW-UDWIEESQSA-N
MW338.42 g/mol
LogP2.57
Rot. Bonds7

About 3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile

3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile (PubChem CID 135521602) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile
PubChem CID135521602
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(C)c1
InChIInChI=1S/C18H22N6O/c1-4-24(9-5-8-19)16-7-6-15(13(2)10-16)12-20-23-18-21-14(3)11-17(25)22-18/h6-7,10-12H,4-5,9H2,1-3H3,(H2,21,22,23,25)/b20-12+
InChIKeyIEYQDFZDQPQRQW-UDWIEESQSA-N
XLogP2.57
TPSA97.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile (CID 135521602) is 3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile is CCN(CCC#N)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(C)c1.
What is the InChIKey of 3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile?
The InChIKey is IEYQDFZDQPQRQW-UDWIEESQSA-N. The full InChI is InChI=1S/C18H22N6O/c1-4-24(9-5-8-19)16-7-6-15(13(2)10-16)12-20-23-18-21-14(3)11-17(25)22-18/h6-7,10-12H,4-5,9H2,1-3H3,(H2,21,22,23,25)/b20-12+.
What are the key properties of 3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile?
3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile has a molecular weight of 338.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile is sourced from PubChem (CID 135521602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).