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

C21H19N5 — CID 112927898

IUPAC4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2CCCc3ccccc32)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H19N5/c1-15-13-20(26-12-4-6-17-5-2-3-7-19(17)26)25-21(23-15)24-18-10-8-16(14-22)9-11-18/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,23,24,25)
InChIKeySGVJJHWJXUKREM-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.48
Rot. Bonds3

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

4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112927898) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112927898
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2CCCc3ccccc32)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H19N5/c1-15-13-20(26-12-4-6-17-5-2-3-7-19(17)26)25-21(23-15)24-18-10-8-16(14-22)9-11-18/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,23,24,25)
InChIKeySGVJJHWJXUKREM-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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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine
CID 112927864
N-(4-bromophenyl)-4-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-2-amine
CID 112927693
4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112902261
N-(3,4-dichlorophenyl)-4-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-2-amine
CID 112927736
4-[[5-(2,3-dihydroindol-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962656
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-2-amine
CID 112927730
4-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-ethoxyphenyl)-6-methylpyrimidin-2-amine
CID 112927865
4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193280
2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877330
N-[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 112913021
4-(2,3-dihydroindol-1-yl)-N-(2,6-dimethylphenyl)-6-methylpyrimidin-2-amine
CID 112927670
4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914293

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112927898) is 4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(N2CCCc3ccccc32)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is SGVJJHWJXUKREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c1-15-13-20(26-12-4-6-17-5-2-3-7-19(17)26)25-21(23-15)24-18-10-8-16(14-22)9-11-18/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,23,24,25).
What are the key properties of 4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-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 4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112927898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).