5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine

C16H17F3N4O — CID 135331999

IUPAC5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine
SMILESFC(F)(F)c1ccc(CN2CCNCC2)c(Oc2cncnc2)c1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)13-2-1-12(10-23-5-3-20-4-6-23)15(7-13)24-14-8-21-11-22-9-14/h1-2,7-9,11,20H,3-6,10H2
InChIKeyMSXHJXGVJCKAKN-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.69
Rot. Bonds4

About 5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine

5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 135331999) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID135331999
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine
SMILESFC(F)(F)c1ccc(CN2CCNCC2)c(Oc2cncnc2)c1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)13-2-1-12(10-23-5-3-20-4-6-23)15(7-13)24-14-8-21-11-22-9-14/h1-2,7-9,11,20H,3-6,10H2
InChIKeyMSXHJXGVJCKAKN-UHFFFAOYSA-N
XLogP2.69
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
ethane;2-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]-4,5-dihydro-1,3-benzothiazole
CID 145315596
N,N-dimethyl-1-[2-(piperazin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methanamine
CID 142156536
1-methyl-3-(piperazin-1-ylmethyl)-6-(trifluoromethyl)indole
CID 117196130
1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
CID 82622598
1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 162536610
1-[[5-(1,1-difluoroethyl)-2-methoxyphenyl]methyl]piperazine
CID 117429097
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 61057074
1-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 82620222

Frequently Asked Questions

What is the IUPAC name of 5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine (CID 135331999) is 5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine is FC(F)(F)c1ccc(CN2CCNCC2)c(Oc2cncnc2)c1.
What is the InChIKey of 5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is MSXHJXGVJCKAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-16(18,19)13-2-1-12(10-23-5-3-20-4-6-23)15(7-13)24-14-8-21-11-22-9-14/h1-2,7-9,11,20H,3-6,10H2.
What are the key properties of 5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine?
5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 338.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 135331999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).