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

C21H21F3N4O3S2 — CID 67400201

IUPAC2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1nc(SC(C)(C)C(=O)O)sc1CCNc1ncc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C21H21F3N4O3S2/c1-12-16(32-19(28-12)33-20(2,3)17(29)30)8-9-25-18-26-10-14(11-27-18)13-4-6-15(7-5-13)31-21(22,23)24/h4-7,10-11H,8-9H2,1-3H3,(H,29,30)(H,25,26,27)
InChIKeyYGBXKODKVQCIGE-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.42
Rot. Bonds9

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

2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 67400201) has the molecular formula C21H21F3N4O3S2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID67400201
Molecular FormulaC21H21F3N4O3S2
Molecular Weight498.55 g/mol
Exact Mass498.10
IUPAC Name2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1nc(SC(C)(C)C(=O)O)sc1CCNc1ncc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C21H21F3N4O3S2/c1-12-16(32-19(28-12)33-20(2,3)17(29)30)8-9-25-18-26-10-14(11-27-18)13-4-6-15(7-5-13)31-21(22,23)24/h4-7,10-11H,8-9H2,1-3H3,(H,29,30)(H,25,26,27)
InChIKeyYGBXKODKVQCIGE-UHFFFAOYSA-N
XLogP5.42
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)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-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 67400201) is 2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)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-[[5-[4-(trifluoromethoxy)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-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is Cc1nc(SC(C)(C)C(=O)O)sc1CCNc1ncc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is YGBXKODKVQCIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S2/c1-12-16(32-19(28-12)33-20(2,3)17(29)30)8-9-25-18-26-10-14(11-27-18)13-4-6-15(7-5-13)31-21(22,23)24/h4-7,10-11H,8-9H2,1-3H3,(H,29,30)(H,25,26,27).
What are the key properties of 2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 498.55 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-methyl-5-[2-[[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 67400201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).