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

C16H16F3N5O2 — CID 134513867

IUPAC4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)c1nc(OCCOC(F)(F)F)ncc1N
InChIInChI=1S/C16H16F3N5O2/c1-24(10-12-4-2-11(8-20)3-5-12)14-13(21)9-22-15(23-14)25-6-7-26-16(17,18)19/h2-5,9H,6-7,10,21H2,1H3
InChIKeyIPUXTRIHUAAFEE-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.48
Rot. Bonds7

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

4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile (PubChem CID 134513867) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile
PubChem CID134513867
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)c1nc(OCCOC(F)(F)F)ncc1N
InChIInChI=1S/C16H16F3N5O2/c1-24(10-12-4-2-11(8-20)3-5-12)14-13(21)9-22-15(23-14)25-6-7-26-16(17,18)19/h2-5,9H,6-7,10,21H2,1H3
InChIKeyIPUXTRIHUAAFEE-UHFFFAOYSA-N
XLogP2.48
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile (CID 134513867) is 4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile is CN(Cc1ccc(C#N)cc1)c1nc(OCCOC(F)(F)F)ncc1N.
What is the InChIKey of 4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile?
The InChIKey is IPUXTRIHUAAFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-24(10-12-4-2-11(8-20)3-5-12)14-13(21)9-22-15(23-14)25-6-7-26-16(17,18)19/h2-5,9H,6-7,10,21H2,1H3.
What are the key properties of 4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile?
4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile has a molecular weight of 367.33 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-amino-2-[2-(trifluoromethoxy)ethoxy]pyrimidin-4-yl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 134513867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).