4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C150H176Cl2FN31O6 — CID 159788390

About 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 159788390) has the molecular formula C150H176Cl2FN31O6 and a molecular weight of 2599.17 g/mol. Its IUPAC name is 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 159788390
• Molecular Formula: C150H176Cl2FN31O6
• Molecular Weight: 2599.17 g/mol
• Exact Mass: 2596.38
• IUPAC Name: 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(Nc3ccc(OC4CCCCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCCCC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCCCC3)cc2)nc1Nc1cccc2[nH]ncc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(F)c2[nH]ccc12
• InChI: InChI=1S/C27H34N4O.C26H34N6.C25H27FN6O.C24H28ClN5O.C24H27ClN4O2.C24H26N6O/c1-19-18-28-26(31-25(19)29-22-10-8-9-20(17-22)27(2,3)4)30-21-13-15-24(16-14-21)32-23-11-6-5-7-12-23;1-19-18-27-25(30-24(19)28-22-8-6-7-20(17-22)26(2,3)4)29-21-9-11-23(12-10-21)32-15-13-31(5)14-16-32;1-17-16-28-25(31-24(17)30-22-9-8-21(26)23-20(22)10-11-27-23)29-18-4-6-19(7-5-18)33-15-14-32-12-2-3-13-32;1-17-15-26-24(29-23(17)27-20-9-10-21(25)22(14-20)31-2)28-19-8-6-7-18(13-19)16-30-11-4-3-5-12-30;1-16-15-26-24(29-23(16)27-18-10-13-21(25)22(14-18)30-2)28-17-8-11-20(12-9-17)31-19-6-4-3-5-7-19;1-16-14-25-24(29-23(16)28-21-8-5-9-22-20(21)15-26-30-22)27-17-10-12-19(13-11-17)31-18-6-3-2-4-7-18/h8-10,13-18,23H,5-7,11-12H2,1-4H3,(H2,28,29,30,31);6-12,17-18H,13-16H2,1-5H3,(H2,27,28,29,30);4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31);6-10,13-15H,3-5,11-12,16H2,1-2H3,(H2,26,27,28,29);8-15,19H,3-7H2,1-2H3,(H2,26,27,28,29);5,8-15,18H,2-4,6-7H2,1H3,(H,26,30)(H2,25,27,28,29)
• InChIKey: NIGBNZVVSSSPCE-UHFFFAOYSA-N
• XLogP: 36.40
• TPSA: 411.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 39
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2599.17
LogP ≤ 5	36.40
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 159788390) is 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccc(OC4CCCCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCCCC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCCCC3)cc2)nc1Nc1cccc2[nH]ncc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(F)c2[nH]ccc12.

What is the InChIKey of 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is NIGBNZVVSSSPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O.C26H34N6.C25H27FN6O.C24H28ClN5O.C24H27ClN4O2.C24H26N6O/c1-19-18-28-26(31-25(19)29-22-10-8-9-20(17-22)27(2,3)4)30-21-13-15-24(16-14-21)32-23-11-6-5-7-12-23;1-19-18-27-25(30-24(19)28-22-8-6-7-20(17-22)26(2,3)4)29-21-9-11-23(12-10-21)32-15-13-31(5)14-16-32;1-17-16-28-25(31-24(17)30-22-9-8-21(26)23-20(22)10-11-27-23)29-18-4-6-19(7-5-18)33-15-14-32-12-2-3-13-32;1-17-15-26-24(29-23(17)27-20-9-10-21(25)22(14-20)31-2)28-19-8-6-7-18(13-19)16-30-11-4-3-5-12-30;1-16-15-26-24(29-23(16)27-18-10-13-21(25)22(14-18)30-2)28-17-8-11-20(12-9-17)31-19-6-4-3-5-7-19;1-16-14-25-24(29-23(16)28-21-8-5-9-22-20(21)15-26-30-22)27-17-10-12-19(13-11-17)31-18-6-3-2-4-7-18/h8-10,13-18,23H,5-7,11-12H2,1-4H3,(H2,28,29,30,31);6-12,17-18H,13-16H2,1-5H3,(H2,27,28,29,30);4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31);6-10,13-15H,3-5,11-12,16H2,1-2H3,(H2,26,27,28,29);8-15,19H,3-7H2,1-2H3,(H2,26,27,28,29);5,8-15,18H,2-4,6-7H2,1H3,(H,26,30)(H2,25,27,28,29).

What are the key properties of 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2599.17 g/mol, XLogP of 36.40, 39 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-tert-butylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-(4-cyclohexyloxyphenyl)-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159788390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).