[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine

C22H21F4N5O — CID 68758459

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine
SMILESNCc1cc(-c2cccc(OC(F)(F)F)c2)nc(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C22H21F4N5O/c23-18-6-1-2-7-20(18)30-8-10-31(11-9-30)21-28-16(14-27)13-19(29-21)15-4-3-5-17(12-15)32-22(24,25)26/h1-7,12-13H,8-11,14,27H2
InChIKeyVYMUNZKQKROSDJ-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.97
Rot. Bonds5

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine

[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine (PubChem CID 68758459) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine
PubChem CID68758459
Molecular FormulaC22H21F4N5O
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine
SMILESNCc1cc(-c2cccc(OC(F)(F)F)c2)nc(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C22H21F4N5O/c23-18-6-1-2-7-20(18)30-8-10-31(11-9-30)21-28-16(14-27)13-19(29-21)15-4-3-5-17(12-15)32-22(24,25)26/h1-7,12-13H,8-11,14,27H2
InChIKeyVYMUNZKQKROSDJ-UHFFFAOYSA-N
XLogP3.97
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine (CID 68758459) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine is NCc1cc(-c2cccc(OC(F)(F)F)c2)nc(N2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine?
The InChIKey is VYMUNZKQKROSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O/c23-18-6-1-2-7-20(18)30-8-10-31(11-9-30)21-28-16(14-27)13-19(29-21)15-4-3-5-17(12-15)32-22(24,25)26/h1-7,12-13H,8-11,14,27H2.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine has a molecular weight of 447.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine is sourced from PubChem (CID 68758459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).