2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C25H26F3N5O2 — CID 117087710

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cc(NCc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C25H26F3N5O2/c1-17-11-23(29-14-18-3-2-4-20(12-18)25(26,27)28)31-24(30-17)33-9-7-32(8-10-33)15-19-5-6-21-22(13-19)35-16-34-21/h2-6,11-13H,7-10,14-16H2,1H3,(H,29,30,31)
InChIKeyWKNZOEHCWSUIFF-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.47
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 117087710) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID117087710
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cc(NCc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C25H26F3N5O2/c1-17-11-23(29-14-18-3-2-4-20(12-18)25(26,27)28)31-24(30-17)33-9-7-32(8-10-33)15-19-5-6-21-22(13-19)35-16-34-21/h2-6,11-13H,7-10,14-16H2,1H3,(H,29,30,31)
InChIKeyWKNZOEHCWSUIFF-UHFFFAOYSA-N
XLogP4.47
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912254
2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117089102
1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine
CID 69265323
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112888389
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-(4-benzylpiperazin-1-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 112906857
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylpyrimidin-4-amine
CID 47156644
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326024
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 37141496
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
CID 19644583

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 117087710) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is Cc1cc(NCc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is WKNZOEHCWSUIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-17-11-23(29-14-18-3-2-4-20(12-18)25(26,27)28)31-24(30-17)33-9-7-32(8-10-33)15-19-5-6-21-22(13-19)35-16-34-21/h2-6,11-13H,7-10,14-16H2,1H3,(H,29,30,31).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 485.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 117087710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).