2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

C17H17N5O3 — CID 169393320

IUPAC2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(CN(C)C)c1O
InChIInChI=1S/C17H17N5O3/c1-22(2)8-10-4-9(5-13(25-3)15(10)23)14-11(6-18)16(20)21-17(24)12(14)7-19/h4-5,23H,8H2,1-3H3,(H3,20,21,24)
InChIKeyIVBZIMCKJFJBBD-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.14
Rot. Bonds4

About 2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169393320) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169393320
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(CN(C)C)c1O
InChIInChI=1S/C17H17N5O3/c1-22(2)8-10-4-9(5-13(25-3)15(10)23)14-11(6-18)16(20)21-17(24)12(14)7-19/h4-5,23H,8H2,1-3H3,(H3,20,21,24)
InChIKeyIVBZIMCKJFJBBD-UHFFFAOYSA-N
XLogP1.14
TPSA139.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394165
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
CID 169393074
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
CID 169394799
2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393833
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
2-amino-4-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395911
2-amino-4-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395332
2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393866
2-amino-4-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393867
2-amino-4-(4-methoxy-3-phenylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395414
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
CID 169394543

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169393320) is 2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is COc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(CN(C)C)c1O.
What is the InChIKey of 2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is IVBZIMCKJFJBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-22(2)8-10-4-9(5-13(25-3)15(10)23)14-11(6-18)16(20)21-17(24)12(14)7-19/h4-5,23H,8H2,1-3H3,(H3,20,21,24).
What are the key properties of 2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 339.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169393320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).