4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile

C20H15FN6 — CID 75203725

IUPAC4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Nc1ncc(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H15FN6/c1-12-7-15(10-23)8-13(2)18(12)26-20-24-11-17(21)19(27-20)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H2,24,25,26,27)
InChIKeyKCDJLXVOCMOQRW-UHFFFAOYSA-N
MW358.38 g/mol
LogP4.46
Rot. Bonds4

About 4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile

4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile (PubChem CID 75203725) has the molecular formula C20H15FN6 and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
PubChem CID75203725
Molecular FormulaC20H15FN6
Molecular Weight358.38 g/mol
Exact Mass358.13
IUPAC Name4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Nc1ncc(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H15FN6/c1-12-7-15(10-23)8-13(2)18(12)26-20-24-11-17(21)19(27-20)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H2,24,25,26,27)
InChIKeyKCDJLXVOCMOQRW-UHFFFAOYSA-N
XLogP4.46
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 44576555
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107810601
2-N-(4-amino-3-methylphenyl)-4-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 142899048
4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505449
3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 66939183
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
CID 24876120
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 76590317
4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 134816495
4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 69489049

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile (CID 75203725) is 4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Nc1ncc(F)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile?
The InChIKey is KCDJLXVOCMOQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6/c1-12-7-15(10-23)8-13(2)18(12)26-20-24-11-17(21)19(27-20)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile?
4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile has a molecular weight of 358.38 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 75203725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).