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

C21H26N6O4S2 — CID 87088189

IUPACethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(C)C)n2)nc1C
InChIInChI=1S/C21H26N6O4S2/c1-5-31-19(28)18-13(4)24-21(32-18)27-20-25-16(12(2)3)10-17(26-20)23-11-14-6-8-15(9-7-14)33(22,29)30/h6-10,12H,5,11H2,1-4H3,(H2,22,29,30)(H2,23,24,25,26,27)
InChIKeySDEBOHONCXCUPG-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.54
Rot. Bonds9

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

ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 87088189) has the molecular formula C21H26N6O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID87088189
Molecular FormulaC21H26N6O4S2
Molecular Weight490.61 g/mol
Exact Mass490.15
IUPAC Nameethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(C)C)n2)nc1C
InChIInChI=1S/C21H26N6O4S2/c1-5-31-19(28)18-13(4)24-21(32-18)27-20-25-16(12(2)3)10-17(26-20)23-11-14-6-8-15(9-7-14)33(22,29)30/h6-10,12H,5,11H2,1-4H3,(H2,22,29,30)(H2,23,24,25,26,27)
InChIKeySDEBOHONCXCUPG-UHFFFAOYSA-N
XLogP3.54
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088307
ethyl 2-[[4-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088373
4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid
CID 141349257
4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 135378560
ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59314617
ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088375
ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde
CID 142196639
ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 175354657
ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen
CID 157094812
ethyl 4-methyl-2-[[4-morpholin-4-yl-6-oxo-7-[(4-sulfamoylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87353569
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10054338
ethyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41145800

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 87088189) is ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(C)C)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is SDEBOHONCXCUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S2/c1-5-31-19(28)18-13(4)24-21(32-18)27-20-25-16(12(2)3)10-17(26-20)23-11-14-6-8-15(9-7-14)33(22,29)30/h6-10,12H,5,11H2,1-4H3,(H2,22,29,30)(H2,23,24,25,26,27).
What are the key properties of ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 3.54, 9 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-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87088189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).