6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine

C25H28F4N6 — CID 71516591

IUPAC6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESCN(C)CC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28F4N6/c1-33(2)15-21(17-3-7-19(8-4-17)25(27,28)29)34-11-13-35(14-12-34)24-22(23(30)31-16-32-24)18-5-9-20(26)10-6-18/h3-10,16,21H,11-15H2,1-2H3,(H2,30,31,32)
InChIKeyHYXXLNCSACYDRW-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.31
Rot. Bonds6

About 6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine

6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (PubChem CID 71516591) has the molecular formula C25H28F4N6 and a molecular weight of 488.53 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
PubChem CID71516591
Molecular FormulaC25H28F4N6
Molecular Weight488.53 g/mol
Exact Mass488.23
IUPAC Name6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESCN(C)CC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28F4N6/c1-33(2)15-21(17-3-7-19(8-4-17)25(27,28)29)34-11-13-35(14-12-34)24-22(23(30)31-16-32-24)18-5-9-20(26)10-6-18/h3-10,16,21H,11-15H2,1-2H3,(H2,30,31,32)
InChIKeyHYXXLNCSACYDRW-UHFFFAOYSA-N
XLogP4.31
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (CID 71516591) is 6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is CN(C)CC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The InChIKey is HYXXLNCSACYDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N6/c1-33(2)15-21(17-3-7-19(8-4-17)25(27,28)29)34-11-13-35(14-12-34)24-22(23(30)31-16-32-24)18-5-9-20(26)10-6-18/h3-10,16,21H,11-15H2,1-2H3,(H2,30,31,32).
What are the key properties of 6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine has a molecular weight of 488.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 71516591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).