3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile

C15H14F3N5O2 — CID 134514286

IUPAC3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2nc(OCCOC(F)(F)F)ncc2N)c1
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)25-5-4-24-14-22-9-12(20)13(23-14)21-8-11-3-1-2-10(6-11)7-19/h1-3,6,9H,4-5,8,20H2,(H,21,22,23)
InChIKeyIYHJRFYQFWWFOL-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.46
Rot. Bonds7

About 3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile

3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 134514286) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID134514286
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2nc(OCCOC(F)(F)F)ncc2N)c1
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)25-5-4-24-14-22-9-12(20)13(23-14)21-8-11-3-1-2-10(6-11)7-19/h1-3,6,9H,4-5,8,20H2,(H,21,22,23)
InChIKeyIYHJRFYQFWWFOL-UHFFFAOYSA-N
XLogP2.46
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(3-amino-5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 66278226
4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile
CID 134513867
3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 106771724
3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
CID 80647387
3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 134702880
3-[[(2-ethyl-6-hydrazinyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 81007453
3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
CID 80826065
2-[(3-cyanophenyl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382240
3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 66325204
3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80971647
3-[[[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]benzonitrile
CID 80797396
3-[[[4-(dimethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]methyl]benzonitrile
CID 80797510

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile (CID 134514286) is 3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile is N#Cc1cccc(CNc2nc(OCCOC(F)(F)F)ncc2N)c1.
What is the InChIKey of 3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is IYHJRFYQFWWFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c16-15(17,18)25-5-4-24-14-22-9-12(20)13(23-14)21-8-11-3-1-2-10(6-11)7-19/h1-3,6,9H,4-5,8,20H2,(H,21,22,23).
What are the key properties of 3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile?
3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 353.30 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 134514286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).