3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile

C20H17N5 — CID 112877287

IUPAC3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2cccc(C#N)c2)cc(N2CCc3ccccc32)n1
InChIInChI=1S/C20H17N5/c1-14-22-19(24-17-7-4-5-15(11-17)13-21)12-20(23-14)25-10-9-16-6-2-3-8-18(16)25/h2-8,11-12H,9-10H2,1H3,(H,22,23,24)
InChIKeyQQURJTJDVUMHMY-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.09
Rot. Bonds3

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

3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112877287) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112877287
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2cccc(C#N)c2)cc(N2CCc3ccccc32)n1
InChIInChI=1S/C20H17N5/c1-14-22-19(24-17-7-4-5-15(11-17)13-21)12-20(23-14)25-10-9-16-6-2-3-8-18(16)25/h2-8,11-12H,9-10H2,1H3,(H,22,23,24)
InChIKeyQQURJTJDVUMHMY-UHFFFAOYSA-N
XLogP4.09
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3-dihydroindol-1-yl)-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112877083
N-(4-bromophenyl)-6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-amine
CID 112877245
6-(2,3-dihydroindol-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112877270
2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877330
4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193280
N-(4-cyanophenyl)-6-(2,3-dihydroindol-1-yl)-2-methylpyrimidine-4-carboxamide
CID 112848698
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
N-cycloheptyl-6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-amine
CID 112876028
N-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]-5-methyl-1,2-oxazol-3-amine
CID 112877336
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112868777
4-[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112927898
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877795

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112877287) is 3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2cccc(C#N)c2)cc(N2CCc3ccccc32)n1.
What is the InChIKey of 3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QQURJTJDVUMHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5/c1-14-22-19(24-17-7-4-5-15(11-17)13-21)12-20(23-14)25-10-9-16-6-2-3-8-18(16)25/h2-8,11-12H,9-10H2,1H3,(H,22,23,24).
What are the key properties of 3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile?
3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 327.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112877287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).