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

C20H17N5 — CID 44526871

IUPAC3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2Cc3ccccc3C2)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C20H17N5/c1-14-9-19(25-12-16-6-2-3-7-17(16)13-25)24-20(22-14)23-18-8-4-5-15(10-18)11-21/h2-10H,12-13H2,1H3,(H,22,23,24)
InChIKeyIAJHYWFFKFLEBK-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.92
Rot. Bonds3

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

3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 44526871) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID44526871
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2Cc3ccccc3C2)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C20H17N5/c1-14-9-19(25-12-16-6-2-3-7-17(16)13-25)24-20(22-14)23-18-8-4-5-15(10-18)11-21/h2-10H,12-13H2,1H3,(H,22,23,24)
InChIKeyIAJHYWFFKFLEBK-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Revaprazan
CID 204104
4-(Methylamino)-2,6-diphenylpyrimidine-5-carbonitrile
CID 1480496
3-Pyridinecarbonitrile, 4-(dimethylamino)-6-methyl-2-((phenylmethyl)amino)-
CID 660897
Revaprazan Hydrochloride
CID 204103
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439
4-[2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 25130235
5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine
CID 6914633
N2,N4-dibenzyl-6-methyl-pyrimidine-2,4-diamine
CID 697225
2-(4,6-Dimethylpyrimidin-2-yl)-2,3-dihydro-1H-isoindol-1-imine; 3466575
CID 3466575

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 44526871) is 3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(N2Cc3ccccc3C2)nc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is IAJHYWFFKFLEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5/c1-14-9-19(25-12-16-6-2-3-7-17(16)13-25)24-20(22-14)23-18-8-4-5-15(10-18)11-21/h2-10H,12-13H2,1H3,(H,22,23,24).
What are the key properties of 3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 327.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 44526871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).