5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine

C23H24ClF3N6O — CID 134154523

IUPAC5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(CN2CCN(c3cc(Cl)ccc3OCc3cccc(C(F)(F)F)c3)CC2)c(N)n1
InChIInChI=1S/C23H24ClF3N6O/c24-18-4-5-20(34-14-15-2-1-3-17(10-15)23(25,26)27)19(11-18)33-8-6-32(7-9-33)13-16-12-30-22(29)31-21(16)28/h1-5,10-12H,6-9,13-14H2,(H4,28,29,30,31)
InChIKeyGBOMOXDFKQXEOS-UHFFFAOYSA-N
MW492.93 g/mol
LogP4.21
Rot. Bonds6

About 5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine

5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 134154523) has the molecular formula C23H24ClF3N6O and a molecular weight of 492.93 g/mol. Its IUPAC name is 5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine
PubChem CID134154523
Molecular FormulaC23H24ClF3N6O
Molecular Weight492.93 g/mol
Exact Mass492.17
IUPAC Name5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(CN2CCN(c3cc(Cl)ccc3OCc3cccc(C(F)(F)F)c3)CC2)c(N)n1
InChIInChI=1S/C23H24ClF3N6O/c24-18-4-5-20(34-14-15-2-1-3-17(10-15)23(25,26)27)19(11-18)33-8-6-32(7-9-33)13-16-12-30-22(29)31-21(16)28/h1-5,10-12H,6-9,13-14H2,(H4,28,29,30,31)
InChIKeyGBOMOXDFKQXEOS-UHFFFAOYSA-N
XLogP4.21
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine (CID 134154523) is 5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine is Nc1ncc(CN2CCN(c3cc(Cl)ccc3OCc3cccc(C(F)(F)F)c3)CC2)c(N)n1.
What is the InChIKey of 5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is GBOMOXDFKQXEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O/c24-18-4-5-20(34-14-15-2-1-3-17(10-15)23(25,26)27)19(11-18)33-8-6-32(7-9-33)13-16-12-30-22(29)31-21(16)28/h1-5,10-12H,6-9,13-14H2,(H4,28,29,30,31).
What are the key properties of 5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine?
5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 492.93 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134154523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).