2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide

C17H16F3N5O — CID 52944522

IUPAC2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide
SMILESN#Cc1nc(CCCNCC(N)=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(24-16(9-21)25-14)5-2-6-23-10-15(22)26/h1,3-4,7-8,23H,2,5-6,10H2,(H2,22,26)
InChIKeyCMOAHEOOGDVZEW-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.04
Rot. Bonds7

About 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide

2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide (PubChem CID 52944522) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide.

Molecular Properties

Compound Name2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide
PubChem CID52944522
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide
SMILESN#Cc1nc(CCCNCC(N)=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(24-16(9-21)25-14)5-2-6-23-10-15(22)26/h1,3-4,7-8,23H,2,5-6,10H2,(H2,22,26)
InChIKeyCMOAHEOOGDVZEW-UHFFFAOYSA-N
XLogP2.04
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide?
The IUPAC name of 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide (CID 52944522) is 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide.
What is the SMILES notation for 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide?
The canonical SMILES for 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide is N#Cc1nc(CCCNCC(N)=O)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide?
The InChIKey is CMOAHEOOGDVZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(24-16(9-21)25-14)5-2-6-23-10-15(22)26/h1,3-4,7-8,23H,2,5-6,10H2,(H2,22,26).
What are the key properties of 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide?
2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide has a molecular weight of 363.34 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetamide is sourced from PubChem (CID 52944522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).