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

C17H15F3N4O2 — CID 52947078

IUPAC2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid
SMILESN#Cc1nc(CCCNCC(=O)O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H15F3N4O2/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(23-15(9-21)24-14)5-2-6-22-10-16(25)26/h1,3-4,7-8,22H,2,5-6,10H2,(H,25,26)
InChIKeyXMLIWPSXHXPJCO-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.64
Rot. Bonds7

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

2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid (PubChem CID 52947078) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid
PubChem CID52947078
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid
SMILESN#Cc1nc(CCCNCC(=O)O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H15F3N4O2/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(23-15(9-21)24-14)5-2-6-22-10-16(25)26/h1,3-4,7-8,22H,2,5-6,10H2,(H,25,26)
InChIKeyXMLIWPSXHXPJCO-UHFFFAOYSA-N
XLogP2.64
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.64
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]acetic acid?
The IUPAC name of 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid (CID 52947078) is 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid.
What is the SMILES notation for 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid?
The canonical SMILES for 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid is N#Cc1nc(CCCNCC(=O)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]acetic acid?
The InChIKey is XMLIWPSXHXPJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(23-15(9-21)24-14)5-2-6-22-10-16(25)26/h1,3-4,7-8,22H,2,5-6,10H2,(H,25,26).
What are the key properties of 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid?
2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]acetic acid has a molecular weight of 364.33 g/mol, XLogP of 2.64, 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]acetic acid is sourced from PubChem (CID 52947078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).