2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine

C23H17F5N2 — CID 11373397

IUPAC2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1cccc(F)c1C1=NCC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN1
InChIInChI=1S/C23H17F5N2/c24-19-2-1-3-20(25)21(19)22-29-12-17(13-30-22)16-6-4-14(5-7-16)15-8-10-18(11-9-15)23(26,27)28/h1-11,17H,12-13H2,(H,29,30)
InChIKeyVTBRJVWUQOBGCW-UHFFFAOYSA-N
MW416.39 g/mol
LogP5.78
Rot. Bonds3

About 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 11373397) has the molecular formula C23H17F5N2 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID11373397
Molecular FormulaC23H17F5N2
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC Name2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1cccc(F)c1C1=NCC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN1
InChIInChI=1S/C23H17F5N2/c24-19-2-1-3-20(25)21(19)22-29-12-17(13-30-22)16-6-4-14(5-7-16)15-8-10-18(11-9-15)23(26,27)28/h1-11,17H,12-13H2,(H,29,30)
InChIKeyVTBRJVWUQOBGCW-UHFFFAOYSA-N
XLogP5.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 11373397) is 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Fc1cccc(F)c1C1=NCC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN1.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is VTBRJVWUQOBGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2/c24-19-2-1-3-20(25)21(19)22-29-12-17(13-30-22)16-6-4-14(5-7-16)15-8-10-18(11-9-15)23(26,27)28/h1-11,17H,12-13H2,(H,29,30).
What are the key properties of 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 416.39 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 11373397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).