2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile

C21H19N5 — CID 112877330

IUPAC2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(N2CCCc3ccccc32)n1
InChIInChI=1S/C21H19N5/c1-15-23-20(25-18-10-4-2-8-17(18)14-22)13-21(24-15)26-12-6-9-16-7-3-5-11-19(16)26/h2-5,7-8,10-11,13H,6,9,12H2,1H3,(H,23,24,25)
InChIKeyHDWWPFUMYKFASV-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.48
Rot. Bonds3

About 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile

2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112877330) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112877330
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(N2CCCc3ccccc32)n1
InChIInChI=1S/C21H19N5/c1-15-23-20(25-18-10-4-2-8-17(18)14-22)13-21(24-15)26-12-6-9-16-7-3-5-11-19(16)26/h2-5,7-8,10-11,13H,6,9,12H2,1H3,(H,23,24,25)
InChIKeyHDWWPFUMYKFASV-UHFFFAOYSA-N
XLogP4.48
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112877330) is 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2ccccc2C#N)cc(N2CCCc3ccccc32)n1.
What is the InChIKey of 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is HDWWPFUMYKFASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c1-15-23-20(25-18-10-4-2-8-17(18)14-22)13-21(24-15)26-12-6-9-16-7-3-5-11-19(16)26/h2-5,7-8,10-11,13H,6,9,12H2,1H3,(H,23,24,25).
What are the key properties of 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 341.42 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112877330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).