4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile

C21H22N6 — CID 112906110

IUPAC4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCCN(CC)c1ccc(Nc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C21H22N6/c1-3-27(4-2)19-11-9-17(10-12-19)24-20-13-14-23-21(26-20)25-18-7-5-16(15-22)6-8-18/h5-14H,3-4H2,1-2H3,(H2,23,24,25,26)
InChIKeyAHKPBLOBWHHKAI-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.68
Rot. Bonds7

About 4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112906110) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112906110
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCCN(CC)c1ccc(Nc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C21H22N6/c1-3-27(4-2)19-11-9-17(10-12-19)24-20-13-14-23-21(26-20)25-18-7-5-16(15-22)6-8-18/h5-14H,3-4H2,1-2H3,(H2,23,24,25,26)
InChIKeyAHKPBLOBWHHKAI-UHFFFAOYSA-N
XLogP4.68
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904070
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112882981
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
2-N-[4-(diethylamino)phenyl]-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112906119
3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193758
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 109270313
2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112904932
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891323

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile (CID 112906110) is 4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile is CCN(CC)c1ccc(Nc2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is AHKPBLOBWHHKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-3-27(4-2)19-11-9-17(10-12-19)24-20-13-14-23-21(26-20)25-18-7-5-16(15-22)6-8-18/h5-14H,3-4H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 358.45 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112906110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).