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

C18H20N4O3 — CID 3239318

IUPAC5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C18H20N4O3/c1-12-15(11-19)17(24)22(9-4-10-23)18(25)16(12)20-13-5-7-14(8-6-13)21(2)3/h5-8,23H,4,9-10H2,1-3H3/b20-16+
InChIKeyWZQKAYDNQHZEQS-CAPFRKAQSA-N
MW340.38 g/mol
LogP1.42
Rot. Bonds5

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

5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 3239318) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID3239318
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C18H20N4O3/c1-12-15(11-19)17(24)22(9-4-10-23)18(25)16(12)20-13-5-7-14(8-6-13)21(2)3/h5-8,23H,4,9-10H2,1-3H3/b20-16+
InChIKeyWZQKAYDNQHZEQS-CAPFRKAQSA-N
XLogP1.42
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.42
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-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 3239318) is 5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=N/c1ccc(N(C)C)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is WZQKAYDNQHZEQS-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-15(11-19)17(24)22(9-4-10-23)18(25)16(12)20-13-5-7-14(8-6-13)21(2)3/h5-8,23H,4,9-10H2,1-3H3/b20-16+.
What are the key properties of 5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
5-[4-(dimethylamino)phenyl]imino-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 340.38 g/mol, XLogP of 1.42, 5 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-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 3239318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).