[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate

C17H14N4O4 — CID 169394799

IUPAC[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C17H14N4O4/c1-3-14(22)25-12-5-4-9(6-13(12)24-2)15-10(7-18)16(20)21-17(23)11(15)8-19/h4-6H,3H2,1-2H3,(H3,20,21,23)
InChIKeyMZBLVZWJXABHET-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.69
Rot. Bonds4

About [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate (PubChem CID 169394799) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate.

Molecular Properties

Compound Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
PubChem CID169394799
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C17H14N4O4/c1-3-14(22)25-12-5-4-9(6-13(12)24-2)15-10(7-18)16(20)21-17(23)11(15)8-19/h4-6H,3H2,1-2H3,(H3,20,21,23)
InChIKeyMZBLVZWJXABHET-UHFFFAOYSA-N
XLogP1.69
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
CID 169393074
2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393833
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
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-(4-methoxy-3-phenylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395414
ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate
CID 169395170
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate
CID 169394805
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
CID 169394543
2-amino-4-(4-butan-2-yloxy-3-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394445
2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393320
2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394466

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate?
The IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate (CID 169394799) is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate.
What is the SMILES notation for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate?
The canonical SMILES for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate is CCC(=O)Oc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OC.
What is the InChIKey of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate?
The InChIKey is MZBLVZWJXABHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-3-14(22)25-12-5-4-9(6-13(12)24-2)15-10(7-18)16(20)21-17(23)11(15)8-19/h4-6H,3H2,1-2H3,(H3,20,21,23).
What are the key properties of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate?
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate has a molecular weight of 338.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate is sourced from PubChem (CID 169394799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).