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

C20H19N5 — CID 112865526

IUPAC2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(C)c1ccccc1Nc1cc(Nc2ccccc2C#N)ncn1
InChIInChI=1S/C20H19N5/c1-14(2)16-8-4-6-10-18(16)25-20-11-19(22-13-23-20)24-17-9-5-3-7-15(17)12-21/h3-11,13-14H,1-2H3,(H2,22,23,24,25)
InChIKeyJPQBPLDNRLDNIL-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.96
Rot. Bonds5

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

2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112865526) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112865526
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(C)c1ccccc1Nc1cc(Nc2ccccc2C#N)ncn1
InChIInChI=1S/C20H19N5/c1-14(2)16-8-4-6-10-18(16)25-20-11-19(22-13-23-20)24-17-9-5-3-7-15(17)12-21/h3-11,13-14H,1-2H3,(H2,22,23,24,25)
InChIKeyJPQBPLDNRLDNIL-UHFFFAOYSA-N
XLogP4.96
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.96
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
4-N-butan-2-yl-6-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112855546
2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile
CID 172624343
6-N-benzyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112858799
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
6-N-pentyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112864112
methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866857
1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865510
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
5-chloro-2-(2-propan-2-ylanilino)benzonitrile
CID 63512062
2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile
CID 112867162

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112865526) is 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile is CC(C)c1ccccc1Nc1cc(Nc2ccccc2C#N)ncn1.
What is the InChIKey of 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JPQBPLDNRLDNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-14(2)16-8-4-6-10-18(16)25-20-11-19(22-13-23-20)24-17-9-5-3-7-15(17)12-21/h3-11,13-14H,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112865526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).