2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile

C22H23N5 — CID 112929185

IUPAC2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(Nc2c(C)cccc2C(C)C)n1
InChIInChI=1S/C22H23N5/c1-14(2)18-10-7-8-15(3)21(18)27-22-24-16(4)12-20(26-22)25-19-11-6-5-9-17(19)13-23/h5-12,14H,1-4H3,(H2,24,25,26,27)
InChIKeyMFCZTSNHYTWITA-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.58
Rot. Bonds5

About 2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile

2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112929185) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112929185
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(Nc2c(C)cccc2C(C)C)n1
InChIInChI=1S/C22H23N5/c1-14(2)18-10-7-8-15(3)21(18)27-22-24-16(4)12-20(26-22)25-19-11-6-5-9-17(19)13-23/h5-12,14H,1-4H3,(H2,24,25,26,27)
InChIKeyMFCZTSNHYTWITA-UHFFFAOYSA-N
XLogP5.58
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929004
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929147
6-(2-cyanoanilino)-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 112849713
2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112909221
2-[[4-(2,6-diethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929134
2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929783
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930539
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112927391
2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932214

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112929185) is 2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile is Cc1cc(Nc2ccccc2C#N)nc(Nc2c(C)cccc2C(C)C)n1.
What is the InChIKey of 2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is MFCZTSNHYTWITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-14(2)18-10-7-8-15(3)21(18)27-22-24-16(4)12-20(26-22)25-19-11-6-5-9-17(19)13-23/h5-12,14H,1-4H3,(H2,24,25,26,27).
What are the key properties of 2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 357.46 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112929185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).