ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C19H19F3N6O4S2 — CID 59314645

IUPACethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(F)(F)F)n2)nc1C
InChIInChI=1S/C19H19F3N6O4S2/c1-3-32-16(29)15-10(2)25-18(33-15)28-17-26-13(19(20,21)22)8-14(27-17)24-9-11-4-6-12(7-5-11)34(23,30)31/h4-8H,3,9H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27,28)
InChIKeyFGSZXFJPQFTRJG-UHFFFAOYSA-N
MW516.53 g/mol
LogP3.44
Rot. Bonds8

About ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 59314645) has the molecular formula C19H19F3N6O4S2 and a molecular weight of 516.53 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID59314645
Molecular FormulaC19H19F3N6O4S2
Molecular Weight516.53 g/mol
Exact Mass516.09
IUPAC Nameethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(F)(F)F)n2)nc1C
InChIInChI=1S/C19H19F3N6O4S2/c1-3-32-16(29)15-10(2)25-18(33-15)28-17-26-13(19(20,21)22)8-14(27-17)24-9-11-4-6-12(7-5-11)34(23,30)31/h4-8H,3,9H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27,28)
InChIKeyFGSZXFJPQFTRJG-UHFFFAOYSA-N
XLogP3.44
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethyl 4-methyl-2-(4-(piperazin-1-yl)-6-(4-sulfamoylbenzylamino)pyrimidin-2-ylamino)thiazole-5-carboxylate
CID 9807085
Ethyl 4-methyl-2-(4-(methylamino)-6-(4-sulfamoylbenzylamino)pyrimidin-2-ylamino)thiazole-5-carboxylate
CID 10205894
Ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 10458731
Ethyl 4-methyl-2-([4-[(4-sulfamoylbenzyl)amino]pyrimidin-2-yl]amino)-1,3-thiazole-5-carboxylate
CID 44572237
Methyl 2-[[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 49789149
Ethyl 4-methyl-2-[[7-[(4-methylsulfonylphenyl)methyl]-4-piperazin-1-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 44391340
ethyl 4-methyl-2-[[8-[(4-methylsulfonylphenyl)methyl]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 44391359
Ethyl 2-(2-((6-(4-fluorophenyl)pyrimidin-4-yl)thio)acetamido)-4-methylthiazole-5-carboxylate
CID 49676258
ethyl 2-[[7-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10229390
4-[[[2-[(5-Acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 23545913
Ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088380
ethyl 2-[[8-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 59314645) is ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(F)(F)F)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is FGSZXFJPQFTRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O4S2/c1-3-32-16(29)15-10(2)25-18(33-15)28-17-26-13(19(20,21)22)8-14(27-17)24-9-11-4-6-12(7-5-11)34(23,30)31/h4-8H,3,9H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27,28).
What are the key properties of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 516.53 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59314645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).