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

C13H10F3N5 — CID 114564856

IUPAC4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C13H10F3N5/c14-13(15,16)10-5-11(21-12(18)20-10)19-7-9-3-1-8(6-17)2-4-9/h1-5H,7H2,(H3,18,19,20,21)
InChIKeyILTKSKBMZZBUNP-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.56
Rot. Bonds3

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

4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 114564856) has the molecular formula C13H10F3N5 and a molecular weight of 293.25 g/mol. Its IUPAC name is 4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID114564856
Molecular FormulaC13H10F3N5
Molecular Weight293.25 g/mol
Exact Mass293.09
IUPAC Name4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C13H10F3N5/c14-13(15,16)10-5-11(21-12(18)20-10)19-7-9-3-1-8(6-17)2-4-9/h1-5H,7H2,(H3,18,19,20,21)
InChIKeyILTKSKBMZZBUNP-UHFFFAOYSA-N
XLogP2.56
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563927
4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114563683
4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564540
4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile
CID 47281617
3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114563663
4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 47267638
4-N-[(5-bromothiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565194
4-N-[(6-methyl-2-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564857
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 80822833
4-N-[(4-bromothiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565197
4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile
CID 62267374

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile (CID 114564856) is 4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile is N#Cc1ccc(CNc2cc(C(F)(F)F)nc(N)n2)cc1.
What is the InChIKey of 4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is ILTKSKBMZZBUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5/c14-13(15,16)10-5-11(21-12(18)20-10)19-7-9-3-1-8(6-17)2-4-9/h1-5H,7H2,(H3,18,19,20,21).
What are the key properties of 4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile?
4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 293.25 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 114564856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).