2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

C19H23ClF3N5O — CID 78840182

IUPAC2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCN(CCOc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C19H23ClF3N5O/c1-26(2)17-13-16(19(21,22)23)24-18(25-17)28-9-7-27(8-10-28)11-12-29-15-5-3-14(20)4-6-15/h3-6,13H,7-12H2,1-2H3
InChIKeyCQEABDBSEWUVAK-UHFFFAOYSA-N
MW429.87 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 78840182) has the molecular formula C19H23ClF3N5O and a molecular weight of 429.87 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID78840182
Molecular FormulaC19H23ClF3N5O
Molecular Weight429.87 g/mol
Exact Mass429.15
IUPAC Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCN(CCOc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C19H23ClF3N5O/c1-26(2)17-13-16(19(21,22)23)24-18(25-17)28-9-7-27(8-10-28)11-12-29-15-5-3-14(20)4-6-15/h3-6,13H,7-12H2,1-2H3
InChIKeyCQEABDBSEWUVAK-UHFFFAOYSA-N
XLogP3.42
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 78840182) is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is CN(C)c1cc(C(F)(F)F)nc(N2CCN(CCOc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is CQEABDBSEWUVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N5O/c1-26(2)17-13-16(19(21,22)23)24-18(25-17)28-9-7-27(8-10-28)11-12-29-15-5-3-14(20)4-6-15/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 429.87 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 78840182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).