3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile

C19H18N6 — CID 112866899

IUPAC3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCN(C)c1ccc(Nc2cc(Nc3cccc(C#N)c3)ncn2)cc1
InChIInChI=1S/C19H18N6/c1-25(2)17-8-6-15(7-9-17)23-18-11-19(22-13-21-18)24-16-5-3-4-14(10-16)12-20/h3-11,13H,1-2H3,(H2,21,22,23,24)
InChIKeyFAMDPRAYOCYMGO-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.90
Rot. Bonds5

About 3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile

3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112866899) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112866899
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCN(C)c1ccc(Nc2cc(Nc3cccc(C#N)c3)ncn2)cc1
InChIInChI=1S/C19H18N6/c1-25(2)17-8-6-15(7-9-17)23-18-11-19(22-13-21-18)24-16-5-3-4-14(10-16)12-20/h3-11,13H,1-2H3,(H2,21,22,23,24)
InChIKeyFAMDPRAYOCYMGO-UHFFFAOYSA-N
XLogP3.90
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.90
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

3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
4-N-[4-(dimethylamino)phenyl]-6-N-phenylpyrimidine-4,6-diamine
CID 112864777
3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112857543
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112859405
N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109359568
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112867017
4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 80790052
6-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-4,6-diamine
CID 112866338
3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865499
4-(3-cyanoanilino)-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109222335
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile (CID 112866899) is 3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile is CN(C)c1ccc(Nc2cc(Nc3cccc(C#N)c3)ncn2)cc1.
What is the InChIKey of 3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is FAMDPRAYOCYMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-25(2)17-8-6-15(7-9-17)23-18-11-19(22-13-21-18)24-16-5-3-4-14(10-16)12-20/h3-11,13H,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile?
3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 330.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112866899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).