2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid

C95H107BrIN31O10S9 — CID 159598819

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 159598819) has the molecular formula C95H107BrIN31O10S9 and a molecular weight of 2338.52 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid
• PubChem CID: 159598819
• Molecular Formula: C95H107BrIN31O10S9
• Molecular Weight: 2338.52 g/mol
• Exact Mass: 2335.45
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cnc(SC)nc1Nc1ccc(-c2nnc(C)s2)cc1.CCOC(=O)c1cnc(SC)nc1Nc1ccc(I)cc1.CSc1ncc(C(=O)O)c(Nc2ccc(-c3nnc(C)s3)cc2)n1.CSc1ncc(C(N)=O)c(Nc2ccc(-c3nnc(C)s3)cc2)n1.Cc1nnc(-c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cc2)s1.Cc1nnc(Br)s1
• InChI: InChI=1S/C20H24N8OS.C17H17N5O2S2.C15H14N6OS2.C15H13N5O2S2.C14H14IN3O2S.C11H22N2O2.C3H3BrN2S/c1-11-27-28-19(30-11)12-6-8-13(9-7-12)24-18-14(17(22)29)10-23-20(26-18)25-16-5-3-2-4-15(16)21;1-4-24-16(23)13-9-18-17(25-3)20-14(13)19-12-7-5-11(6-8-12)15-22-21-10(2)26-15;1-8-20-21-14(24-8)9-3-5-10(6-4-9)18-13-11(12(16)22)7-17-15(19-13)23-2;1-8-19-20-13(24-8)9-3-5-10(6-4-9)17-12-11(14(21)22)7-16-15(18-12)23-2;1-3-20-13(19)11-8-16-14(21-2)18-12(11)17-10-6-4-9(15)5-7-10;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-2-5-6-3(4)7-2/h6-10,15-16H,2-5,21H2,1H3,(H2,22,29)(H2,23,24,25,26);5-9H,4H2,1-3H3,(H,18,19,20);3-7H,1-2H3,(H2,16,22)(H,17,18,19);3-7H,1-2H3,(H,21,22)(H,16,17,18);4-8H,3H2,1-2H3,(H,16,17,18);8-9H,4-7,12H2,1-3H3,(H,13,14);1H3/t15-,16+;;;;;8-,9+;/m0....1./s1
• InChIKey: MLESFAJQZINGMY-VQHJCTMXSA-N
• XLogP: 20.22
• TPSA: 596.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 46
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2338.52
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid (CID 159598819) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cnc(SC)nc1Nc1ccc(-c2nnc(C)s2)cc1.CCOC(=O)c1cnc(SC)nc1Nc1ccc(I)cc1.CSc1ncc(C(=O)O)c(Nc2ccc(-c3nnc(C)s3)cc2)n1.CSc1ncc(C(N)=O)c(Nc2ccc(-c3nnc(C)s3)cc2)n1.Cc1nnc(-c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cc2)s1.Cc1nnc(Br)s1.

What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid?

The InChIKey is MLESFAJQZINGMY-VQHJCTMXSA-N. The full InChI is InChI=1S/C20H24N8OS.C17H17N5O2S2.C15H14N6OS2.C15H13N5O2S2.C14H14IN3O2S.C11H22N2O2.C3H3BrN2S/c1-11-27-28-19(30-11)12-6-8-13(9-7-12)24-18-14(17(22)29)10-23-20(26-18)25-16-5-3-2-4-15(16)21;1-4-24-16(23)13-9-18-17(25-3)20-14(13)19-12-7-5-11(6-8-12)15-22-21-10(2)26-15;1-8-20-21-14(24-8)9-3-5-10(6-4-9)18-13-11(12(16)22)7-17-15(19-13)23-2;1-8-19-20-13(24-8)9-3-5-10(6-4-9)17-12-11(14(21)22)7-16-15(18-12)23-2;1-3-20-13(19)11-8-16-14(21-2)18-12(11)17-10-6-4-9(15)5-7-10;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-2-5-6-3(4)7-2/h6-10,15-16H,2-5,21H2,1H3,(H2,22,29)(H2,23,24,25,26);5-9H,4H2,1-3H3,(H,18,19,20);3-7H,1-2H3,(H2,16,22)(H,17,18,19);3-7H,1-2H3,(H,21,22)(H,16,17,18);4-8H,3H2,1-2H3,(H,16,17,18);8-9H,4-7,12H2,1-3H3,(H,13,14);1H3/t15-,16+;;;;;8-,9+;/m0....1./s1.

What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid?

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 2338.52 g/mol, XLogP of 20.22, 28 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-bromo-5-methyl-1,3,4-thiadiazole;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159598819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).