2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C18H21F6N5O4S — CID 154885612

IUPAC2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(C)c(CN2CCN(c3ncccn3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5S.2C2HF3O2/c1-11-13(20-12(2)17-11)10-18-6-8-19(9-7-18)14-15-4-3-5-16-14;2*3-2(4,5)1(6)7/h3-5H,6-10H2,1-2H3;2*(H,6,7)
InChIKeySVCPLIKJIJKULH-UHFFFAOYSA-N
MW517.45 g/mol
LogP3.14
Rot. Bonds3

About 2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885612) has the molecular formula C18H21F6N5O4S and a molecular weight of 517.45 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885612
Molecular FormulaC18H21F6N5O4S
Molecular Weight517.45 g/mol
Exact Mass517.12
IUPAC Name2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(C)c(CN2CCN(c3ncccn3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5S.2C2HF3O2/c1-11-13(20-12(2)17-11)10-18-6-8-19(9-7-18)14-15-4-3-5-16-14;2*3-2(4,5)1(6)7/h3-5H,6-10H2,1-2H3;2*(H,6,7)
InChIKeySVCPLIKJIJKULH-UHFFFAOYSA-N
XLogP3.14
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154886431
5-[(4-benzylpiperazin-1-yl)methyl]-2,4-dimethyl-1,3-thiazole
CID 154829009
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
CID 166601215
2,4-dimethyl-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,3-thiazole
CID 139027048
(1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 154888066
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155868114
2,4-dimethyl-5-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 155975428
4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 39161129
3-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1,2,5-thiadiazole
CID 154580617
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
CID 80997447
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159913
(E)-3-[2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514028

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 154885612) is 2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(C)c(CN2CCN(c3ncccn3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SVCPLIKJIJKULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S.2C2HF3O2/c1-11-13(20-12(2)17-11)10-18-6-8-19(9-7-18)14-15-4-3-5-16-14;2*3-2(4,5)1(6)7/h3-5H,6-10H2,1-2H3;2*(H,6,7).
What are the key properties of 2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).