4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

C114H125Cl3N28O9 — CID 159991503

About 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 159991503) has the molecular formula C114H125Cl3N28O9 and a molecular weight of 2137.80 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 159991503
• Molecular Formula: C114H125Cl3N28O9
• Molecular Weight: 2137.80 g/mol
• Exact Mass: 2134.92
• IUPAC Name: 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(Nc3ccc(Cn4cccn4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc2c1OCO2.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc2c1OCO2
• InChI: InChI=1S/C24H27N5O3.C23H27ClN6O.C23H26N6O2.C22H21ClN6O.C22H24ClN5O2/c1-17-15-25-24(28-23(17)27-20-5-4-6-21-22(20)32-16-31-21)26-18-7-9-19(10-8-18)30-14-13-29-11-2-3-12-29;1-16-15-25-23(28-22(16)26-18-6-9-20(24)21(14-18)31-3)27-17-4-7-19(8-5-17)30-12-10-29(2)11-13-30;1-16-14-24-23(27-22(16)26-19-4-3-5-20-21(19)31-15-30-20)25-17-6-8-18(9-7-17)29-12-10-28(2)11-13-29;1-15-13-24-22(28-21(15)26-18-8-9-19(23)20(12-18)30-2)27-17-6-4-16(5-7-17)14-29-11-3-10-25-29;1-15-14-24-22(27-21(15)25-17-5-8-19(23)20(13-17)29-2)26-16-3-6-18(7-4-16)28-9-11-30-12-10-28/h4-10,15H,2-3,11-14,16H2,1H3,(H2,25,26,27,28);4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);3-9,14H,10-13,15H2,1-2H3,(H2,24,25,26,27);3-13H,14H2,1-2H3,(H2,24,26,27,28);3-8,13-14H,9-12H2,1-2H3,(H2,24,25,26,27)
• InChIKey: OGZSNKBKKDWWJJ-UHFFFAOYSA-N
• XLogP: 22.86
• TPSA: 369.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2137.80
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

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-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 159991503) is 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccc(Cn4cccn4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc2c1OCO2.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc2c1OCO2.

What is the InChIKey of 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is OGZSNKBKKDWWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.C23H27ClN6O.C23H26N6O2.C22H21ClN6O.C22H24ClN5O2/c1-17-15-25-24(28-23(17)27-20-5-4-6-21-22(20)32-16-31-21)26-18-7-9-19(10-8-18)30-14-13-29-11-2-3-12-29;1-16-15-25-23(28-22(16)26-18-6-9-20(24)21(14-18)31-3)27-17-4-7-19(8-5-17)30-12-10-29(2)11-13-30;1-16-14-24-23(27-22(16)26-19-4-3-5-20-21(19)31-15-30-20)25-17-6-8-18(9-7-17)29-12-10-28(2)11-13-29;1-15-13-24-22(28-21(15)26-18-8-9-19(23)20(12-18)30-2)27-17-6-4-16(5-7-17)14-29-11-3-10-25-29;1-15-14-24-22(27-21(15)25-17-5-8-19(23)20(13-17)29-2)26-16-3-6-18(7-4-16)28-9-11-30-12-10-28/h4-10,15H,2-3,11-14,16H2,1H3,(H2,25,26,27,28);4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);3-9,14H,10-13,15H2,1-2H3,(H2,24,25,26,27);3-13H,14H2,1-2H3,(H2,24,26,27,28);3-8,13-14H,9-12H2,1-2H3,(H2,24,25,26,27).

What are the key properties of 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2137.80 g/mol, XLogP of 22.86, 32 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159991503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).