4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one

C146H168Cl6N32O9 — CID 158802994

About 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one

4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one (PubChem CID 158802994) has the molecular formula C146H168Cl6N32O9 and a molecular weight of 2727.88 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one
• PubChem CID: 158802994
• Molecular Formula: C146H168Cl6N32O9
• Molecular Weight: 2727.88 g/mol
• Exact Mass: 2723.18
• IUPAC Name: 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one
• SMILES: CCC(=O)c1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)c1.COc1cc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c(Cl)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(N(C)C)c1.[C-]#[N+]c1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(OC)c(Cl)cc1Cl
• InChI: InChI=1S/C26H31N5O2.C25H32N6O.C24H24Cl2N6O2.C24H28ClN5O2.C24H28ClN5O.C23H25Cl2N5O/c1-3-24(32)20-7-6-8-22(17-20)28-25-19(2)18-27-26(30-25)29-21-9-11-23(12-10-21)33-16-15-31-13-4-5-14-31;1-19-18-26-25(29-24(19)27-21-7-6-8-22(17-21)30(2)3)28-20-9-11-23(12-10-20)32-16-15-31-13-4-5-14-31;1-27-21-15-28-24(31-23(21)30-20-14-22(33-2)19(26)13-18(20)25)29-16-5-7-17(8-6-16)34-12-11-32-9-3-4-10-32;1-17-16-26-24(29-23(17)27-19-7-10-21(25)22(15-19)31-2)28-18-5-8-20(9-6-18)32-14-13-30-11-3-4-12-30;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;1-16-15-26-23(29-22(16)27-18-6-9-20(24)21(25)14-18)28-17-4-7-19(8-5-17)31-13-12-30-10-2-3-11-30/h6-12,17-18H,3-5,13-16H2,1-2H3,(H2,27,28,29,30);6-12,17-18H,4-5,13-16H2,1-3H3,(H2,26,27,28,29);5-8,13-15H,3-4,9-12H2,2H3,(H2,28,29,30,31);5-10,15-16H,3-4,11-14H2,1-2H3,(H2,26,27,28,29);6-10,13-15H,3-5,11-12,16H2,1-2H3,(H2,26,27,28,29);4-9,14-15H,2-3,10-13H2,1H3,(H2,26,27,28,29)
• InChIKey: ITSLPXKXBWGHFI-UHFFFAOYSA-N
• XLogP: 33.84
• TPSA: 416.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 52
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2727.88
LogP ≤ 5	33.84
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one?

The IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one (CID 158802994) is 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one.

What is the SMILES notation for 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one?

The canonical SMILES for 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one is CCC(=O)c1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)c1.COc1cc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c(Cl)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(N(C)C)c1.[C-]#[N+]c1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(OC)c(Cl)cc1Cl.

What is the InChIKey of 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one?

The InChIKey is ITSLPXKXBWGHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2.C25H32N6O.C24H24Cl2N6O2.C24H28ClN5O2.C24H28ClN5O.C23H25Cl2N5O/c1-3-24(32)20-7-6-8-22(17-20)28-25-19(2)18-27-26(30-25)29-21-9-11-23(12-10-21)33-16-15-31-13-4-5-14-31;1-19-18-26-25(29-24(19)27-21-7-6-8-22(17-21)30(2)3)28-20-9-11-23(12-10-20)32-16-15-31-13-4-5-14-31;1-27-21-15-28-24(31-23(21)30-20-14-22(33-2)19(26)13-18(20)25)29-16-5-7-17(8-6-16)34-12-11-32-9-3-4-10-32;1-17-16-26-24(29-23(17)27-19-7-10-21(25)22(15-19)31-2)28-18-5-8-20(9-6-18)32-14-13-30-11-3-4-12-30;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;1-16-15-26-23(29-22(16)27-18-6-9-20(24)21(25)14-18)28-17-4-7-19(8-5-17)31-13-12-30-10-2-3-11-30/h6-12,17-18H,3-5,13-16H2,1-2H3,(H2,27,28,29,30);6-12,17-18H,4-5,13-16H2,1-3H3,(H2,26,27,28,29);5-8,13-15H,3-4,9-12H2,2H3,(H2,28,29,30,31);5-10,15-16H,3-4,11-14H2,1-2H3,(H2,26,27,28,29);6-10,13-15H,3-5,11-12,16H2,1-2H3,(H2,26,27,28,29);4-9,14-15H,2-3,10-13H2,1H3,(H2,26,27,28,29).

What are the key properties of 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one?

4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one has a molecular weight of 2727.88 g/mol, XLogP of 33.84, 52 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one is sourced from PubChem (CID 158802994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).