4-N-(1,3-benzodioxol-4-yl)-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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine

C134H143Cl5N34O8 — CID 158524173

About 4-N-(1,3-benzodioxol-4-yl)-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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 158524173) has the molecular formula C134H143Cl5N34O8 and a molecular weight of 2535.11 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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 158524173
• Molecular Formula: C134H143Cl5N34O8
• Molecular Weight: 2535.11 g/mol
• Exact Mass: 2531.03
• 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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(Nc3ccc(-n4cccn4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(Cn4cccn4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCCCC4)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
• InChI: InChI=1S/C23H27ClN6O.C23H26ClN5O.C23H26N6O2.C22H21ClN6O.C22H24ClN5O2.C21H19ClN6O/c1-16-15-25-23(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;1-16-15-25-23(28-22(16)26-18-8-11-20(24)21(14-18)30-2)27-17-6-9-19(10-7-17)29-12-4-3-5-13-29;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;1-14-13-23-21(26-15-4-7-17(8-5-15)28-11-3-10-24-28)27-20(14)25-16-6-9-18(22)19(12-16)29-2/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);6-11,14-15H,3-5,12-13H2,1-2H3,(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);3-13H,1-2H3,(H2,23,25,26,27)
• InChIKey: HMOWKBIQFMPJNW-UHFFFAOYSA-N
• XLogP: 29.43
• TPSA: 427.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2535.11
LogP ≤ 5	29.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine (CID 158524173) is 4-N-(1,3-benzodioxol-4-yl)-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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccc(-n4cccn4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(Cn4cccn4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCCCC4)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.

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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is HMOWKBIQFMPJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O.C23H26ClN5O.C23H26N6O2.C22H21ClN6O.C22H24ClN5O2.C21H19ClN6O/c1-16-15-25-23(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;1-16-15-25-23(28-22(16)26-18-8-11-20(24)21(14-18)30-2)27-17-6-9-19(10-7-17)29-12-4-3-5-13-29;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;1-14-13-23-21(26-15-4-7-17(8-5-15)28-11-3-10-24-28)27-20(14)25-16-6-9-18(22)19(12-16)29-2/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);6-11,14-15H,3-5,12-13H2,1-2H3,(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);3-13H,1-2H3,(H2,23,25,26,27).

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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2535.11 g/mol, XLogP of 29.43, 36 rotatable bonds, 12 hydrogen bond donors, and 42 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-(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-piperidin-1-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-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158524173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).