2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride

C19H18ClF3N4O2S2 — CID 67400332

IUPAC2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCC(C)(Sc1nc(CNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O.Cl
InChIInChI=1S/C19H17F3N4O2S2.ClH/c1-18(2,15(27)28)30-17-26-14(10-29-17)9-25-16-23-7-12(8-24-16)11-4-3-5-13(6-11)19(20,21)22;/h3-8,10H,9H2,1-2H3,(H,27,28)(H,23,24,25);1H
InChIKeyZIFKQMWQOIJSKW-UHFFFAOYSA-N
MW490.96 g/mol
LogP5.61
Rot. Bonds7

About 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride

2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride (PubChem CID 67400332) has the molecular formula C19H18ClF3N4O2S2 and a molecular weight of 490.96 g/mol. Its IUPAC name is 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
PubChem CID67400332
Molecular FormulaC19H18ClF3N4O2S2
Molecular Weight490.96 g/mol
Exact Mass490.05
IUPAC Name2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCC(C)(Sc1nc(CNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O.Cl
InChIInChI=1S/C19H17F3N4O2S2.ClH/c1-18(2,15(27)28)30-17-26-14(10-29-17)9-25-16-23-7-12(8-24-16)11-4-3-5-13(6-11)19(20,21)22;/h3-8,10H,9H2,1-2H3,(H,27,28)(H,23,24,25);1H
InChIKeyZIFKQMWQOIJSKW-UHFFFAOYSA-N
XLogP5.61
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The IUPAC name of 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride (CID 67400332) is 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride is CC(C)(Sc1nc(CNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O.Cl.
What is the InChIKey of 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The InChIKey is ZIFKQMWQOIJSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S2.ClH/c1-18(2,15(27)28)30-17-26-14(10-29-17)9-25-16-23-7-12(8-24-16)11-4-3-5-13(6-11)19(20,21)22;/h3-8,10H,9H2,1-2H3,(H,27,28)(H,23,24,25);1H.
What are the key properties of 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride has a molecular weight of 490.96 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 67400332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).