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

C20H20ClF3N4O3S2 — CID 67398751

IUPAC2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCC(C)(Sc1nc(CCNc2ncc(-c3cccc(OC(F)(F)F)c3)cn2)cs1)C(=O)O.Cl
InChIInChI=1S/C20H19F3N4O3S2.ClH/c1-19(2,16(28)29)32-18-27-14(11-31-18)6-7-24-17-25-9-13(10-26-17)12-4-3-5-15(8-12)30-20(21,22)23;/h3-5,8-11H,6-7H2,1-2H3,(H,28,29)(H,24,25,26);1H
InChIKeyDNJULPZRTIRQEB-UHFFFAOYSA-N
MW520.99 g/mol
LogP5.53
Rot. Bonds9

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

2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride (PubChem CID 67398751) has the molecular formula C20H20ClF3N4O3S2 and a molecular weight of 520.99 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
PubChem CID67398751
Molecular FormulaC20H20ClF3N4O3S2
Molecular Weight520.99 g/mol
Exact Mass520.06
IUPAC Name2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCC(C)(Sc1nc(CCNc2ncc(-c3cccc(OC(F)(F)F)c3)cn2)cs1)C(=O)O.Cl
InChIInChI=1S/C20H19F3N4O3S2.ClH/c1-19(2,16(28)29)32-18-27-14(11-31-18)6-7-24-17-25-9-13(10-26-17)12-4-3-5-15(8-12)30-20(21,22)23;/h3-5,8-11H,6-7H2,1-2H3,(H,28,29)(H,24,25,26);1H
InChIKeyDNJULPZRTIRQEB-UHFFFAOYSA-N
XLogP5.53
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.53
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-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The IUPAC name of 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride (CID 67398751) is 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride is CC(C)(Sc1nc(CCNc2ncc(-c3cccc(OC(F)(F)F)c3)cn2)cs1)C(=O)O.Cl.
What is the InChIKey of 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The InChIKey is DNJULPZRTIRQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S2.ClH/c1-19(2,16(28)29)32-18-27-14(11-31-18)6-7-24-17-25-9-13(10-26-17)12-4-3-5-15(8-12)30-20(21,22)23;/h3-5,8-11H,6-7H2,1-2H3,(H,28,29)(H,24,25,26);1H.
What are the key properties of 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride has a molecular weight of 520.99 g/mol, XLogP of 5.53, 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-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 67398751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).