2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine

C21H27F3N6O — CID 166605484

IUPAC2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESCN1CCN(c2nccc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)CC1
InChIInChI=1S/C21H27F3N6O/c1-27-8-12-30(13-9-27)20-25-7-6-19(26-20)29-14-10-28(11-15-29)16-17-2-4-18(5-3-17)31-21(22,23)24/h2-7H,8-16H2,1H3
InChIKeyXQUUYVFYHOHLKR-UHFFFAOYSA-N
MW436.48 g/mol
LogP2.45
Rot. Bonds5

About 2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine

2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 166605484) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
PubChem CID166605484
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESCN1CCN(c2nccc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)CC1
InChIInChI=1S/C21H27F3N6O/c1-27-8-12-30(13-9-27)20-25-7-6-19(26-20)29-14-10-28(11-15-29)16-17-2-4-18(5-3-17)31-21(22,23)24/h2-7H,8-16H2,1H3
InChIKeyXQUUYVFYHOHLKR-UHFFFAOYSA-N
XLogP2.45
TPSA47.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 154575832
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154575792
1-(2-fluoro-4-pyridinyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 175651707
4-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 146088403
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 35161586
4-[4-(4-benzylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 112886571
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154580953
4-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 75450338
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 154580901
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 55598245
1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 34059892
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 112888108

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine (CID 166605484) is 2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine is CN1CCN(c2nccc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is XQUUYVFYHOHLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O/c1-27-8-12-30(13-9-27)20-25-7-6-19(26-20)29-14-10-28(11-15-29)16-17-2-4-18(5-3-17)31-21(22,23)24/h2-7H,8-16H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine?
2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 436.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 166605484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).