5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C17H18N4O3 — CID 672376

IUPAC5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C17H18N4O3/c1-11-14(10-18)16(23)21(8-9-22)17(24)15(11)19-12-4-6-13(7-5-12)20(2)3/h4-7,22H,8-9H2,1-3H3/b19-15+
InChIKeyILAVYGWISWLOII-XDJHFCHBSA-N
MW326.36 g/mol
LogP1.03
Rot. Bonds4

About 5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 672376) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID672376
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C17H18N4O3/c1-11-14(10-18)16(23)21(8-9-22)17(24)15(11)19-12-4-6-13(7-5-12)20(2)3/h4-7,22H,8-9H2,1-3H3/b19-15+
InChIKeyILAVYGWISWLOII-XDJHFCHBSA-N
XLogP1.03
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 672376) is 5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N/c1ccc(N(C)C)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is ILAVYGWISWLOII-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11-14(10-18)16(23)21(8-9-22)17(24)15(11)19-12-4-6-13(7-5-12)20(2)3/h4-7,22H,8-9H2,1-3H3/b19-15+.
What are the key properties of 5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 326.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 672376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).