4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C17H14F6N4 — CID 52941058

IUPAC4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCNCC(F)(F)F)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H14F6N4/c18-16(19,20)10-25-6-2-5-13-8-14(27-15(9-24)26-13)11-3-1-4-12(7-11)17(21,22)23/h1,3-4,7-8,25H,2,5-6,10H2
InChIKeyZJFWVNHALIHVNI-UHFFFAOYSA-N
MW388.32 g/mol
LogP4.12
Rot. Bonds6

About 4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 52941058) has the molecular formula C17H14F6N4 and a molecular weight of 388.32 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID52941058
Molecular FormulaC17H14F6N4
Molecular Weight388.32 g/mol
Exact Mass388.11
IUPAC Name4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCNCC(F)(F)F)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H14F6N4/c18-16(19,20)10-25-6-2-5-13-8-14(27-15(9-24)26-13)11-3-1-4-12(7-11)17(21,22)23/h1,3-4,7-8,25H,2,5-6,10H2
InChIKeyZJFWVNHALIHVNI-UHFFFAOYSA-N
XLogP4.12
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 52941058) is 4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is N#Cc1nc(CCCNCC(F)(F)F)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is ZJFWVNHALIHVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4/c18-16(19,20)10-25-6-2-5-13-8-14(27-15(9-24)26-13)11-3-1-4-12(7-11)17(21,22)23/h1,3-4,7-8,25H,2,5-6,10H2.
What are the key properties of 4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 388.32 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 52941058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).