5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol

C18H24N4O4 — CID 171502756

IUPAC5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol
SMILESCc1c(C#N)c(O)n(CCCO)c(=O)c1N.Nc1ccc(CCO)cc1
InChIInChI=1S/C10H13N3O3.C8H11NO/c1-6-7(5-11)9(15)13(3-2-4-14)10(16)8(6)12;9-8-3-1-7(2-4-8)5-6-10/h14-15H,2-4,12H2,1H3;1-4,10H,5-6,9H2
InChIKeyORCCXXSXSCTPKG-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.50
Rot. Bonds5

About 5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol

5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol (PubChem CID 171502756) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol.

Molecular Properties

Compound Name5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol
PubChem CID171502756
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol
SMILESCc1c(C#N)c(O)n(CCCO)c(=O)c1N.Nc1ccc(CCO)cc1
InChIInChI=1S/C10H13N3O3.C8H11NO/c1-6-7(5-11)9(15)13(3-2-4-14)10(16)8(6)12;9-8-3-1-7(2-4-8)5-6-10/h14-15H,2-4,12H2,1H3;1-4,10H,5-6,9H2
InChIKeyORCCXXSXSCTPKG-UHFFFAOYSA-N
XLogP0.50
TPSA158.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 4770438
6-hydroxy-1-(3-hydroxypropyl)-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]pyridine-3-carbonitrile
CID 50884927
1-(3-hydroxypropyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 3148839
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 940939
2-hydroxy-4-methyl-5-(naphthalen-1-yldiazenyl)-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835485
1-butyl-5-[(4-fluorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835426
1-butyl-5-(furan-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115357
5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 7741182
6-hydroxy-4-methyl-5-(2-methylbenzoyl)-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116806
6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
CID 50888720
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835072
1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118774

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol?
The IUPAC name of 5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol (CID 171502756) is 5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol.
What is the SMILES notation for 5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol?
The canonical SMILES for 5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol is Cc1c(C#N)c(O)n(CCCO)c(=O)c1N.Nc1ccc(CCO)cc1.
What is the InChIKey of 5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol?
The InChIKey is ORCCXXSXSCTPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3.C8H11NO/c1-6-7(5-11)9(15)13(3-2-4-14)10(16)8(6)12;9-8-3-1-7(2-4-8)5-6-10/h14-15H,2-4,12H2,1H3;1-4,10H,5-6,9H2.
What are the key properties of 5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol?
5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol has a molecular weight of 360.41 g/mol, XLogP of 0.50, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile;2-(4-aminophenyl)ethanol is sourced from PubChem (CID 171502756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).