4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine

C111H140Cl3FN28S2 — CID 158000531

About 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine

4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 158000531) has the molecular formula C111H140Cl3FN28S2 and a molecular weight of 2056.03 g/mol. Its IUPAC name is 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine
• PubChem CID: 158000531
• Molecular Formula: C111H140Cl3FN28S2
• Molecular Weight: 2056.03 g/mol
• Exact Mass: 2053.03
• IUPAC Name: 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(NC(C)(C)C)ncc2C)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)c(F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc2sccc2c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccccc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12
• InChI: InChI=1S/2C17H20N4S.C16H21ClN4.C16H22N4.C15H18ClFN4.C15H19ClN4.C15H20N4/c1-11-10-18-16(21-17(2,3)4)20-15(11)19-13-5-6-14-12(9-13)7-8-22-14;1-11-9-18-16(21-17(2,3)4)20-15(11)19-13-10-22-14-8-6-5-7-12(13)14;1-10-8-12(6-7-13(10)17)19-14-11(2)9-18-15(20-14)21-16(3,4)5;1-11-6-8-13(9-7-11)18-14-12(2)10-17-15(19-14)20-16(3,4)5;1-9-8-18-14(21-15(2,3)4)20-13(9)19-10-5-6-11(16)12(17)7-10;1-10-9-17-14(20-15(2,3)4)19-13(10)18-12-7-5-6-11(16)8-12;1-11-10-16-14(19-15(2,3)4)18-13(11)17-12-8-6-5-7-9-12/h2*5-10H,1-4H3,(H2,18,19,20,21);6-9H,1-5H3,(H2,18,19,20,21);6-10H,1-5H3,(H2,17,18,19,20);5-8H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,17,18,19,20);5-10H,1-4H3,(H2,16,17,18,19)
• InChIKey: FDRGALGWHNPRTR-UHFFFAOYSA-N
• XLogP: 31.32
• TPSA: 348.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2056.03
LogP ≤ 5	31.32
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine (CID 158000531) is 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(NC(C)(C)C)ncc2C)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)c(F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc2sccc2c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccccc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12.

What is the InChIKey of 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine?

The InChIKey is FDRGALGWHNPRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H20N4S.C16H21ClN4.C16H22N4.C15H18ClFN4.C15H19ClN4.C15H20N4/c1-11-10-18-16(21-17(2,3)4)20-15(11)19-13-5-6-14-12(9-13)7-8-22-14;1-11-9-18-16(21-17(2,3)4)20-15(11)19-13-10-22-14-8-6-5-7-12(13)14;1-10-8-12(6-7-13(10)17)19-14-11(2)9-18-15(20-14)21-16(3,4)5;1-11-6-8-13(9-7-11)18-14-12(2)10-17-15(19-14)20-16(3,4)5;1-9-8-18-14(21-15(2,3)4)20-13(9)19-10-5-6-11(16)12(17)7-10;1-10-9-17-14(20-15(2,3)4)19-13(10)18-12-7-5-6-11(16)8-12;1-11-10-16-14(19-15(2,3)4)18-13(11)17-12-8-6-5-7-9-12/h2*5-10H,1-4H3,(H2,18,19,20,21);6-9H,1-5H3,(H2,18,19,20,21);6-10H,1-5H3,(H2,17,18,19,20);5-8H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,17,18,19,20);5-10H,1-4H3,(H2,16,17,18,19).

What are the key properties of 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine?

4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 2056.03 g/mol, XLogP of 31.32, 21 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 158000531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).