4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile

C20H18FN5 — CID 112920828

IUPAC4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(NCCc2ccc(F)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H18FN5/c1-14-12-19(23-11-10-15-2-6-17(21)7-3-15)26-20(24-14)25-18-8-4-16(13-22)5-9-18/h2-9,12H,10-11H2,1H3,(H2,23,24,25,26)
InChIKeyHDFVVNBYVVFRFK-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.19
Rot. Bonds6

About 4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112920828) has the molecular formula C20H18FN5 and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112920828
Molecular FormulaC20H18FN5
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC Name4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(NCCc2ccc(F)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H18FN5/c1-14-12-19(23-11-10-15-2-6-17(21)7-3-15)26-20(24-14)25-18-8-4-16(13-22)5-9-18/h2-9,12H,10-11H2,1H3,(H2,23,24,25,26)
InChIKeyHDFVVNBYVVFRFK-UHFFFAOYSA-N
XLogP4.19
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112953755
4-[[4-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112916468
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112922553
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112926473
2-N-(3-chlorophenyl)-4-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920785
3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112920155
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929265
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920032
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112920828) is 4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(NCCc2ccc(F)cc2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is HDFVVNBYVVFRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5/c1-14-12-19(23-11-10-15-2-6-17(21)7-3-15)26-20(24-14)25-18-8-4-16(13-22)5-9-18/h2-9,12H,10-11H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 347.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112920828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).