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

C21H21N5 — CID 112929004

IUPAC2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(Nc2ccccc2C(C)C)n1
InChIInChI=1S/C21H21N5/c1-14(2)17-9-5-7-11-19(17)25-21-23-15(3)12-20(26-21)24-18-10-6-4-8-16(18)13-22/h4-12,14H,1-3H3,(H2,23,24,25,26)
InChIKeyFECASERDZBAPAY-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.27
Rot. Bonds5

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

2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112929004) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112929004
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(Nc2ccccc2C(C)C)n1
InChIInChI=1S/C21H21N5/c1-14(2)17-9-5-7-11-19(17)25-21-23-15(3)12-20(26-21)24-18-10-6-4-8-16(18)13-22/h4-12,14H,1-3H3,(H2,23,24,25,26)
InChIKeyFECASERDZBAPAY-UHFFFAOYSA-N
XLogP5.27
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929185
2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930539
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112927391
2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112909221
2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932214
2-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112924739
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865526
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
2-N-ethyl-6-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 80759675
6-methyl-4-N-(3-methylphenyl)-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112927170
2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929783

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112929004) is 2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile is Cc1cc(Nc2ccccc2C#N)nc(Nc2ccccc2C(C)C)n1.
What is the InChIKey of 2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is FECASERDZBAPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-14(2)17-9-5-7-11-19(17)25-21-23-15(3)12-20(26-21)24-18-10-6-4-8-16(18)13-22/h4-12,14H,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 343.43 g/mol, XLogP of 5.27, 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-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112929004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).