2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate

C75H81N17O5S8 — CID 159811842

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)sc1SC.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C(=O)O.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1CN1CCCCC1.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1CO
InChIInChI=1S/C22H27N5S2.C19H20N4O2S2.C17H16N4O2S2.C17H18N4OS2/c1-15-11-16(2)13-17(12-15)24-22-23-8-7-18(26-22)20-25-19(21(28-3)29-20)14-27-9-5-4-6-10-27;1-5-25-17(24)15-18(26-4)27-16(23-15)14-6-7-20-19(22-14)21-13-9-11(2)8-12(3)10-13;1-9-6-10(2)8-11(7-9)19-17-18-5-4-12(20-17)14-21-13(15(22)23)16(24-3)25-14;1-10-6-11(2)8-12(7-10)19-17-18-5-4-13(21-17)15-20-14(9-22)16(23-3)24-15/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,23,24,26);6-10H,5H2,1-4H3,(H,20,21,22);4-8H,1-3H3,(H,22,23)(H,18,19,20);4-8,22H,9H2,1-3H3,(H,18,19,21)
InChIKeyNLCYMVAOLLLCAY-UHFFFAOYSA-N
MW1557.12 g/mol
LogP19.08
Rot. Bonds22

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate (PubChem CID 159811842) has the molecular formula C75H81N17O5S8 and a molecular weight of 1557.12 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
PubChem CID159811842
Molecular FormulaC75H81N17O5S8
Molecular Weight1557.12 g/mol
Exact Mass1555.44
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)sc1SC.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C(=O)O.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1CN1CCCCC1.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1CO
InChIInChI=1S/C22H27N5S2.C19H20N4O2S2.C17H16N4O2S2.C17H18N4OS2/c1-15-11-16(2)13-17(12-15)24-22-23-8-7-18(26-22)20-25-19(21(28-3)29-20)14-27-9-5-4-6-10-27;1-5-25-17(24)15-18(26-4)27-16(23-15)14-6-7-20-19(22-14)21-13-9-11(2)8-12(3)10-13;1-9-6-10(2)8-11(7-9)19-17-18-5-4-12(20-17)14-21-13(15(22)23)16(24-3)25-14;1-10-6-11(2)8-12(7-10)19-17-18-5-4-13(21-17)15-20-14(9-22)16(23-3)24-15/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,23,24,26);6-10H,5H2,1-4H3,(H,20,21,22);4-8H,1-3H3,(H,22,23)(H,18,19,20);4-8,22H,9H2,1-3H3,(H,18,19,21)
InChIKeyNLCYMVAOLLLCAY-UHFFFAOYSA-N
XLogP19.08
TPSA289.87 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.12
LogP ≤ 519.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2-[2-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethylamino]ethanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
CID 160299870
4-[5-(diethylaminomethyl)-4-methyl-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]ethanol;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]ethoxy]ethanol;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 157113084
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-1,3-thiazol-5-amine;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-piperidin-1-ylethyl)-1,3-thiazol-5-amine;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethanol;3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]propan-1-ol
CID 157257959
2-[4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperazin-1-yl]ethanol;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-(ethoxymethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-(methoxymethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 157267065
4-[5-(diethylaminomethyl)-4-methyl-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]ethanol;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]ethoxy]ethanol;ethyl 4-methyl-2-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxylate
CID 157528179
1-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol;N-(3,5-dimethylphenyl)-4-[2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
CID 157691629
5-(Benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;5-(dimethylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-morpholin-4-yl-1,3-thiazole-4-carboxamide;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
CID 157766249
4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
CID 158021679
2-[2-(3,5-Dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 158336843
4-[5-[[cyclohexyl(methyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;[(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 158373331
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
CID 158455379
5-(Cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;5-(cyclohexylmethylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide
CID 158526358

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate (CID 159811842) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)sc1SC.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C(=O)O.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1CN1CCCCC1.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1CO.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?
The InChIKey is NLCYMVAOLLLCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S2.C19H20N4O2S2.C17H16N4O2S2.C17H18N4OS2/c1-15-11-16(2)13-17(12-15)24-22-23-8-7-18(26-22)20-25-19(21(28-3)29-20)14-27-9-5-4-6-10-27;1-5-25-17(24)15-18(26-4)27-16(23-15)14-6-7-20-19(22-14)21-13-9-11(2)8-12(3)10-13;1-9-6-10(2)8-11(7-9)19-17-18-5-4-12(20-17)14-21-13(15(22)23)16(24-3)25-14;1-10-6-11(2)8-12(7-10)19-17-18-5-4-13(21-17)15-20-14(9-22)16(23-3)24-15/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,23,24,26);6-10H,5H2,1-4H3,(H,20,21,22);4-8H,1-3H3,(H,22,23)(H,18,19,20);4-8,22H,9H2,1-3H3,(H,18,19,21).
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate has a molecular weight of 1557.12 g/mol, XLogP of 19.08, 22 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 159811842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).