5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole

C14H15BrF3N5S — CID 166326581

IUPAC5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCc1cc(C)nc(N2CCN(c3nc(C(F)(F)F)c(Br)s3)CC2)n1
InChIInChI=1S/C14H15BrF3N5S/c1-8-7-9(2)20-12(19-8)22-3-5-23(6-4-22)13-21-10(11(15)24-13)14(16,17)18/h7H,3-6H2,1-2H3
InChIKeyJUNWMEILXCNODT-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.66
Rot. Bonds2

About 5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole

5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 166326581) has the molecular formula C14H15BrF3N5S and a molecular weight of 422.27 g/mol. Its IUPAC name is 5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID166326581
Molecular FormulaC14H15BrF3N5S
Molecular Weight422.27 g/mol
Exact Mass421.02
IUPAC Name5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCc1cc(C)nc(N2CCN(c3nc(C(F)(F)F)c(Br)s3)CC2)n1
InChIInChI=1S/C14H15BrF3N5S/c1-8-7-9(2)20-12(19-8)22-3-5-23(6-4-22)13-21-10(11(15)24-13)14(16,17)18/h7H,3-6H2,1-2H3
InChIKeyJUNWMEILXCNODT-UHFFFAOYSA-N
XLogP3.66
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 166326581) is 5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole is Cc1cc(C)nc(N2CCN(c3nc(C(F)(F)F)c(Br)s3)CC2)n1.
What is the InChIKey of 5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is JUNWMEILXCNODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N5S/c1-8-7-9(2)20-12(19-8)22-3-5-23(6-4-22)13-21-10(11(15)24-13)14(16,17)18/h7H,3-6H2,1-2H3.
What are the key properties of 5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 422.27 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 166326581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).