4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile

C17H10F3N5O — CID 146000562

IUPAC4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)cc(Oc3c(F)cc(F)cc3F)n2)cc1
InChIInChI=1S/C17H10F3N5O/c18-10-5-12(19)16(13(20)6-10)26-15-7-14(22)24-17(25-15)23-11-3-1-9(8-21)2-4-11/h1-7H,(H3,22,23,24,25)
InChIKeyUKQYETJSIRARBH-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.88
Rot. Bonds4

About 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile

4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 146000562) has the molecular formula C17H10F3N5O and a molecular weight of 357.30 g/mol. Its IUPAC name is 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
PubChem CID146000562
Molecular FormulaC17H10F3N5O
Molecular Weight357.30 g/mol
Exact Mass357.08
IUPAC Name4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)cc(Oc3c(F)cc(F)cc3F)n2)cc1
InChIInChI=1S/C17H10F3N5O/c18-10-5-12(19)16(13(20)6-10)26-15-7-14(22)24-17(25-15)23-11-3-1-9(8-21)2-4-11/h1-7H,(H3,22,23,24,25)
InChIKeyUKQYETJSIRARBH-UHFFFAOYSA-N
XLogP3.88
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

Etravirine
CID 193962
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-[[4-Amino-6-(2,4,6-trifluorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486414
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
4-(4-(o-Tolyloxy)quinazolin-2-ylamino)benzonitrile
CID 44136397
4-(4-(m-Tolyloxy)quinazolin-2-ylamino)benzonitrile
CID 44136520
4-(4-(4-Methoxyphenoxy)quinazolin-2-ylamino)benzonitrile
CID 44136521
4-(4-(p-Tolyloxy)quinazolin-2-ylamino)benzonitrile
CID 44136524
1-[3-Fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50994971

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile (CID 146000562) is 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(N)cc(Oc3c(F)cc(F)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UKQYETJSIRARBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5O/c18-10-5-12(19)16(13(20)6-10)26-15-7-14(22)24-17(25-15)23-11-3-1-9(8-21)2-4-11/h1-7H,(H3,22,23,24,25).
What are the key properties of 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 357.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(2,4,6-trifluorophenoxy)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 146000562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).