2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

C17H12N4O3 — CID 169394443

IUPAC2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESC#CCOc1ccc(OC)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C17H12N4O3/c1-3-6-24-14-5-4-10(23-2)7-11(14)15-12(8-18)16(20)21-17(22)13(15)9-19/h1,4-5,7H,6H2,2H3,(H3,20,21,22)
InChIKeyJIIQMSWBWBALTL-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.39
Rot. Bonds4

About 2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169394443) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169394443
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESC#CCOc1ccc(OC)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C17H12N4O3/c1-3-6-24-14-5-4-10(23-2)7-11(14)15-12(8-18)16(20)21-17(22)13(15)9-19/h1,4-5,7H,6H2,2H3,(H3,20,21,22)
InChIKeyJIIQMSWBWBALTL-UHFFFAOYSA-N
XLogP1.39
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393218
2-amino-6-oxo-4-(4-prop-2-ynoxyphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393291
2-amino-4-(5-chloro-2-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393229
2-amino-4-(2-butoxy-5-chlorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393559
2-amino-4-[2-(4-methoxyphenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393402
2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406608
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-methoxybenzoic acid
CID 169394934
2-amino-4-[2-(3-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393888
2-amino-4-[5-chloro-2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394382
2-amino-4-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395911
2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394959
2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-chlorophenoxy]acetic acid
CID 169394440

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169394443) is 2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is C#CCOc1ccc(OC)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N.
What is the InChIKey of 2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is JIIQMSWBWBALTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c1-3-6-24-14-5-4-10(23-2)7-11(14)15-12(8-18)16(20)21-17(22)13(15)9-19/h1,4-5,7H,6H2,2H3,(H3,20,21,22).
What are the key properties of 2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 320.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169394443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).