3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile

C20H19N5 — CID 112865499

IUPAC3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCc1cccc(C)c1Nc1cc(Nc2cccc(C#N)c2)ncn1
InChIInChI=1S/C20H19N5/c1-3-16-8-4-6-14(2)20(16)25-19-11-18(22-13-23-19)24-17-9-5-7-15(10-17)12-21/h4-11,13H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyGRTXAKQISVRKQE-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.71
Rot. Bonds5

About 3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile

3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112865499) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112865499
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCc1cccc(C)c1Nc1cc(Nc2cccc(C#N)c2)ncn1
InChIInChI=1S/C20H19N5/c1-3-16-8-4-6-14(2)20(16)25-19-11-18(22-13-23-19)24-17-9-5-7-15(10-17)12-21/h4-11,13H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyGRTXAKQISVRKQE-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964604
6-(3-cyanoanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109357156
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
N-(3-cyanophenyl)-4-(2-ethyl-6-methylanilino)pyridine-2-carboxamide
CID 109220395
1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865488
2-(3-cyanoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-5-carboxamide
CID 109267752
N-(3-cyanophenyl)-2-(2-ethyl-6-methylanilino)pyrimidine-5-carboxamide
CID 109267799
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112867017
3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866899
3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112857543
6-(2-ethyl-6-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355812
5-(3-cyanoanilino)-N-(2,6-diethylphenyl)pyrazine-2-carboxamide
CID 109292172

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112865499) is 3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile is CCc1cccc(C)c1Nc1cc(Nc2cccc(C#N)c2)ncn1.
What is the InChIKey of 3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is GRTXAKQISVRKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-3-16-8-4-6-14(2)20(16)25-19-11-18(22-13-23-19)24-17-9-5-7-15(10-17)12-21/h4-11,13H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112865499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).