2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

C19H16N4O — CID 169395366

IUPAC2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCCCCC#Cc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H16N4O/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(11-20)18(22)23-19(24)16(17)12-21/h7-10H,2-4H2,1H3,(H3,22,23,24)
InChIKeyRXJAUKASISANFR-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.91
Rot. Bonds3

About 2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169395366) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169395366
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCCCCC#Cc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H16N4O/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(11-20)18(22)23-19(24)16(17)12-21/h7-10H,2-4H2,1H3,(H3,22,23,24)
InChIKeyRXJAUKASISANFR-UHFFFAOYSA-N
XLogP2.91
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169395366) is 2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is CCCCC#Cc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is RXJAUKASISANFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(11-20)18(22)23-19(24)16(17)12-21/h7-10H,2-4H2,1H3,(H3,22,23,24).
What are the key properties of 2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 316.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169395366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).