2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile

C17H16N4O2 — CID 133396516

IUPAC2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile
SMILESCc1cc(Nc2ccc3c(c2)NC(=O)C(C)O3)c(C#N)c(C)n1
InChIInChI=1S/C17H16N4O2/c1-9-6-14(13(8-18)10(2)19-9)20-12-4-5-16-15(7-12)21-17(22)11(3)23-16/h4-7,11H,1-3H3,(H,19,20)(H,21,22)
InChIKeyHQJKQEGKQIXDRC-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.03
Rot. Bonds2

About 2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile

2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile (PubChem CID 133396516) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile
PubChem CID133396516
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile
SMILESCc1cc(Nc2ccc3c(c2)NC(=O)C(C)O3)c(C#N)c(C)n1
InChIInChI=1S/C17H16N4O2/c1-9-6-14(13(8-18)10(2)19-9)20-12-4-5-16-15(7-12)21-17(22)11(3)23-16/h4-7,11H,1-3H3,(H,19,20)(H,21,22)
InChIKeyHQJKQEGKQIXDRC-UHFFFAOYSA-N
XLogP3.03
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile (CID 133396516) is 2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile is Cc1cc(Nc2ccc3c(c2)NC(=O)C(C)O3)c(C#N)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile?
The InChIKey is HQJKQEGKQIXDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-9-6-14(13(8-18)10(2)19-9)20-12-4-5-16-15(7-12)21-17(22)11(3)23-16/h4-7,11H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile?
2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 133396516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).