4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C20H13ClFN5O — CID 155559430

IUPAC4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)c(F)c2)n1
InChIInChI=1S/C20H13ClFN5O/c1-11-5-13(9-23)6-12(2)19(11)28-18-8-17(21)26-20(27-18)25-15-4-3-14(10-24)16(22)7-15/h3-8H,1-2H3,(H,25,26,27)
InChIKeyUFXLNZZPCUMSRR-UHFFFAOYSA-N
MW393.81 g/mol
LogP5.17
Rot. Bonds4

About 4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 155559430) has the molecular formula C20H13ClFN5O and a molecular weight of 393.81 g/mol. Its IUPAC name is 4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID155559430
Molecular FormulaC20H13ClFN5O
Molecular Weight393.81 g/mol
Exact Mass393.08
IUPAC Name4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)c(F)c2)n1
InChIInChI=1S/C20H13ClFN5O/c1-11-5-13(9-23)6-12(2)19(11)28-18-8-17(21)26-20(27-18)25-15-4-3-14(10-24)16(22)7-15/h3-8H,1-2H3,(H,25,26,27)
InChIKeyUFXLNZZPCUMSRR-UHFFFAOYSA-N
XLogP5.17
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.81
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Etravirine
CID 193962
Etravirine impurity 5
CID 486382
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
4-((2-(Benzylamino)-6-methylpyrimidin-4-yl)oxy)benzonitrile
CID 1927680
4-((5-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 486390
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
4-[[4-(4-Ethynyl-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 44311777
4-[[3-Fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridyl]amino]benzonitrile
CID 75203844
4-[2-(4-Cyanoanilino)-6-(4-piperidylamino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 76313716
4-[[6-(2-Dimethylaminoethylamino)-4-(2,4,6-trimethylphenoxy)-2-pyridyl]amino]benzonitrile
CID 127025169

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 155559430) is 4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)c(F)c2)n1.
What is the InChIKey of 4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is UFXLNZZPCUMSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5O/c1-11-5-13(9-23)6-12(2)19(11)28-18-8-17(21)26-20(27-18)25-15-4-3-14(10-24)16(22)7-15/h3-8H,1-2H3,(H,25,26,27).
What are the key properties of 4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 393.81 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(4-cyano-3-fluoroanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 155559430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).