tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate

C30H31F3N4O2S2 — CID 59826643

IUPACtert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1ccc(CN(Cc2nccs2)c2cc(-c3cccc(C(F)(F)F)c3)ncn2)cc1
InChIInChI=1S/C30H31F3N4O2S2/c1-28(2,3)39-27(38)29(4,5)41-23-11-9-20(10-12-23)17-37(18-26-34-13-14-40-26)25-16-24(35-19-36-25)21-7-6-8-22(15-21)30(31,32)33/h6-16,19H,17-18H2,1-5H3
InChIKeyLCLWVROJCAZBOY-UHFFFAOYSA-N
MW600.73 g/mol
LogP8.04
Rot. Bonds9

About tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate

tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate (PubChem CID 59826643) has the molecular formula C30H31F3N4O2S2 and a molecular weight of 600.73 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate
PubChem CID59826643
Molecular FormulaC30H31F3N4O2S2
Molecular Weight600.73 g/mol
Exact Mass600.18
IUPAC Nametert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1ccc(CN(Cc2nccs2)c2cc(-c3cccc(C(F)(F)F)c3)ncn2)cc1
InChIInChI=1S/C30H31F3N4O2S2/c1-28(2,3)39-27(38)29(4,5)41-23-11-9-20(10-12-23)17-37(18-26-34-13-14-40-26)25-16-24(35-19-36-25)21-7-6-8-22(15-21)30(31,32)33/h6-16,19H,17-18H2,1-5H3
InChIKeyLCLWVROJCAZBOY-UHFFFAOYSA-N
XLogP8.04
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate?
The IUPAC name of tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate (CID 59826643) is tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate is CC(C)(C)OC(=O)C(C)(C)Sc1ccc(CN(Cc2nccs2)c2cc(-c3cccc(C(F)(F)F)c3)ncn2)cc1.
What is the InChIKey of tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate?
The InChIKey is LCLWVROJCAZBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O2S2/c1-28(2,3)39-27(38)29(4,5)41-23-11-9-20(10-12-23)17-37(18-26-34-13-14-40-26)25-16-24(35-19-36-25)21-7-6-8-22(15-21)30(31,32)33/h6-16,19H,17-18H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate?
tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate has a molecular weight of 600.73 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[4-[[1,3-thiazol-2-ylmethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 59826643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).