2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride

C23H22ClF3N2 — CID 69238368

IUPAC2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.FC(F)(F)c1cccc(C2=NCCCN2)c1CCc1cccc2ccccc12
InChIInChI=1S/C23H21F3N2.ClH/c24-23(25,26)21-11-4-10-20(22-27-14-5-15-28-22)19(21)13-12-17-8-3-7-16-6-1-2-9-18(16)17;/h1-4,6-11H,5,12-15H2,(H,27,28);1H
InChIKeyLISVHFQBMRNVHI-UHFFFAOYSA-N
MW418.89 g/mol
LogP5.81
Rot. Bonds4

About 2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride

2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (PubChem CID 69238368) has the molecular formula C23H22ClF3N2 and a molecular weight of 418.89 g/mol. Its IUPAC name is 2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
PubChem CID69238368
Molecular FormulaC23H22ClF3N2
Molecular Weight418.89 g/mol
Exact Mass418.14
IUPAC Name2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.FC(F)(F)c1cccc(C2=NCCCN2)c1CCc1cccc2ccccc12
InChIInChI=1S/C23H21F3N2.ClH/c24-23(25,26)21-11-4-10-20(22-27-14-5-15-28-22)19(21)13-12-17-8-3-7-16-6-1-2-9-18(16)17;/h1-4,6-11H,5,12-15H2,(H,27,28);1H
InChIKeyLISVHFQBMRNVHI-UHFFFAOYSA-N
XLogP5.81
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.89
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The IUPAC name of 2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (CID 69238368) is 2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.
What is the SMILES notation for 2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The canonical SMILES for 2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is Cl.FC(F)(F)c1cccc(C2=NCCCN2)c1CCc1cccc2ccccc12.
What is the InChIKey of 2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The InChIKey is LISVHFQBMRNVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2.ClH/c24-23(25,26)21-11-4-10-20(22-27-14-5-15-28-22)19(21)13-12-17-8-3-7-16-6-1-2-9-18(16)17;/h1-4,6-11H,5,12-15H2,(H,27,28);1H.
What are the key properties of 2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride has a molecular weight of 418.89 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is sourced from PubChem (CID 69238368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).