4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C19H18F4N4 — CID 155806535

IUPAC4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc(C(F)(F)F)cc2F)c(NC2CCCCCC2)n1
InChIInChI=1S/C19H18F4N4/c20-16-9-12(19(21,22)23)7-8-14(16)15-11-25-17(10-24)27-18(15)26-13-5-3-1-2-4-6-13/h7-9,11,13H,1-6H2,(H,25,26,27)
InChIKeyXFLFHQWVAFBRET-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.31
Rot. Bonds3

About 4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 155806535) has the molecular formula C19H18F4N4 and a molecular weight of 378.37 g/mol. Its IUPAC name is 4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID155806535
Molecular FormulaC19H18F4N4
Molecular Weight378.37 g/mol
Exact Mass378.15
IUPAC Name4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc(C(F)(F)F)cc2F)c(NC2CCCCCC2)n1
InChIInChI=1S/C19H18F4N4/c20-16-9-12(19(21,22)23)7-8-14(16)15-11-25-17(10-24)27-18(15)26-13-5-3-1-2-4-6-13/h7-9,11,13H,1-6H2,(H,25,26,27)
InChIKeyXFLFHQWVAFBRET-UHFFFAOYSA-N
XLogP5.31
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 155806535) is 4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is N#Cc1ncc(-c2ccc(C(F)(F)F)cc2F)c(NC2CCCCCC2)n1.
What is the InChIKey of 4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is XFLFHQWVAFBRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4/c20-16-9-12(19(21,22)23)7-8-14(16)15-11-25-17(10-24)27-18(15)26-13-5-3-1-2-4-6-13/h7-9,11,13H,1-6H2,(H,25,26,27).
What are the key properties of 4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 378.37 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155806535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).