3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile

C12H8F3N5 — CID 114563663

IUPAC3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(C(F)(F)F)nc(N)n2)c1
InChIInChI=1S/C12H8F3N5/c13-12(14,15)9-5-10(20-11(17)19-9)18-8-3-1-2-7(4-8)6-16/h1-5H,(H3,17,18,19,20)
InChIKeyPUCMZLOWLOZTBX-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.69
Rot. Bonds2

About 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile

3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 114563663) has the molecular formula C12H8F3N5 and a molecular weight of 279.23 g/mol. Its IUPAC name is 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID114563663
Molecular FormulaC12H8F3N5
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(C(F)(F)F)nc(N)n2)c1
InChIInChI=1S/C12H8F3N5/c13-12(14,15)9-5-10(20-11(17)19-9)18-8-3-1-2-7(4-8)6-16/h1-5H,(H3,17,18,19,20)
InChIKeyPUCMZLOWLOZTBX-UHFFFAOYSA-N
XLogP2.69
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114563683
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
CID 80734947
3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 44525752
4-N-(3,5-difluorophenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563699
3-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzonitrile
CID 102817081
4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 114564856
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
4-N-(4-bromo-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563598
4-[[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114567424
3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80969827
3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile
CID 43148749

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile (CID 114563663) is 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(C(F)(F)F)nc(N)n2)c1.
What is the InChIKey of 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is PUCMZLOWLOZTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5/c13-12(14,15)9-5-10(20-11(17)19-9)18-8-3-1-2-7(4-8)6-16/h1-5H,(H3,17,18,19,20).
What are the key properties of 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 279.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 114563663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).