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

C22H23F3N4O2S2 — CID 59759039

IUPAC2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1nc(SC(C)(C)C(=O)O)sc1CCN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H23F3N4O2S2/c1-13-17(32-20(28-13)33-21(2,3)18(30)31)9-10-29(4)19-26-11-15(12-27-19)14-5-7-16(8-6-14)22(23,24)25/h5-8,11-12H,9-10H2,1-4H3,(H,30,31)
InChIKeyGNEAREUJAOFMBX-UHFFFAOYSA-N
MW496.58 g/mol
LogP5.56
Rot. Bonds8

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

2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759039) has the molecular formula C22H23F3N4O2S2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID59759039
Molecular FormulaC22H23F3N4O2S2
Molecular Weight496.58 g/mol
Exact Mass496.12
IUPAC Name2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1nc(SC(C)(C)C(=O)O)sc1CCN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H23F3N4O2S2/c1-13-17(32-20(28-13)33-21(2,3)18(30)31)9-10-29(4)19-26-11-15(12-27-19)14-5-7-16(8-6-14)22(23,24)25/h5-8,11-12H,9-10H2,1-4H3,(H,30,31)
InChIKeyGNEAREUJAOFMBX-UHFFFAOYSA-N
XLogP5.56
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759039) is 2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is Cc1nc(SC(C)(C)C(=O)O)sc1CCN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is GNEAREUJAOFMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S2/c1-13-17(32-20(28-13)33-21(2,3)18(30)31)9-10-29(4)19-26-11-15(12-27-19)14-5-7-16(8-6-14)22(23,24)25/h5-8,11-12H,9-10H2,1-4H3,(H,30,31).
What are the key properties of 2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 496.58 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-methyl-5-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).