2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine

C22H21F3N4O — CID 3243240

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccccc1N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C22H21F3N4O/c1-30-19-10-6-5-9-18(19)28-11-13-29(14-12-28)21-26-17(16-7-3-2-4-8-16)15-20(27-21)22(23,24)25/h2-10,15H,11-14H2,1H3
InChIKeyTZORLBPKCJPTAR-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.50
Rot. Bonds4

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine

2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine (PubChem CID 3243240) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine
PubChem CID3243240
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccccc1N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C22H21F3N4O/c1-30-19-10-6-5-9-18(19)28-11-13-29(14-12-28)21-26-17(16-7-3-2-4-8-16)15-20(27-21)22(23,24)25/h2-10,15H,11-14H2,1H3
InChIKeyTZORLBPKCJPTAR-UHFFFAOYSA-N
XLogP4.50
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine (CID 3243240) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine is COc1ccccc1N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is TZORLBPKCJPTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-30-19-10-6-5-9-18(19)28-11-13-29(14-12-28)21-26-17(16-7-3-2-4-8-16)15-20(27-21)22(23,24)25/h2-10,15H,11-14H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine?
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 414.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 3243240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).