4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol

C147H185Cl2N31O9 — CID 159202848

About 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol

4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol (PubChem CID 159202848) has the molecular formula C147H185Cl2N31O9 and a molecular weight of 2601.21 g/mol. Its IUPAC name is 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol.

Molecular Properties

• Compound Name: 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol
• PubChem CID: 159202848
• Molecular Formula: C147H185Cl2N31O9
• Molecular Weight: 2601.21 g/mol
• Exact Mass: 2598.43
• IUPAC Name: 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol
• SMILES: C.C.C.C.C.C.Cc1cc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)cc1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(O)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc([N+](=O)[O-])c1.[C-]#[N+]c1ccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)cc1Cl.c1ccc(Cc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1
• InChI: InChI=1S/C24H25ClN6O.C24H28ClN5O.C24H29N5O.C23H26N6O3.C23H27N5O2.C23H26N4O.6CH4/c1-17-16-27-24(30-23(17)28-19-7-10-22(26-2)21(25)15-19)29-18-5-8-20(9-6-18)32-14-13-31-11-3-4-12-31;1-17-15-20(7-10-22(17)25)27-23-18(2)16-26-24(29-23)28-19-5-8-21(9-6-19)31-14-13-30-11-3-4-12-30;1-18-5-7-20(8-6-18)26-23-19(2)17-25-24(28-23)27-21-9-11-22(12-10-21)30-16-15-29-13-3-4-14-29;1-17-16-24-23(27-22(17)25-19-5-4-6-20(15-19)29(30)31)26-18-7-9-21(10-8-18)32-14-13-28-11-2-3-12-28;1-17-16-24-23(27-22(17)25-19-5-4-6-20(29)15-19)26-18-7-9-21(10-8-18)30-14-13-28-11-2-3-12-28;1-2-6-19(7-3-1)18-21-12-13-24-23(26-21)25-20-8-10-22(11-9-20)28-17-16-27-14-4-5-15-27;;;;;;/h5-10,15-16H,3-4,11-14H2,1H3,(H2,27,28,29,30);5-10,15-16H,3-4,11-14H2,1-2H3,(H2,26,27,28,29);5-12,17H,3-4,13-16H2,1-2H3,(H2,25,26,27,28);4-10,15-16H,2-3,11-14H2,1H3,(H2,24,25,26,27);4-10,15-16,29H,2-3,11-14H2,1H3,(H2,24,25,26,27);1-3,6-13H,4-5,14-18H2,(H,24,25,26);6*1H4
• InChIKey: KPMVLIZWTZFEPK-UHFFFAOYSA-N
• XLogP: 33.92
• TPSA: 429.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 49
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2601.21
LogP ≤ 5	33.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol?

The IUPAC name of 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol (CID 159202848) is 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol.

What is the SMILES notation for 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol?

The canonical SMILES for 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol is C.C.C.C.C.C.Cc1cc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)cc1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(O)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc([N+](=O)[O-])c1.[C-]#[N+]c1ccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)cc1Cl.c1ccc(Cc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1.

What is the InChIKey of 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol?

The InChIKey is KPMVLIZWTZFEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O.C24H28ClN5O.C24H29N5O.C23H26N6O3.C23H27N5O2.C23H26N4O.6CH4/c1-17-16-27-24(30-23(17)28-19-7-10-22(26-2)21(25)15-19)29-18-5-8-20(9-6-18)32-14-13-31-11-3-4-12-31;1-17-15-20(7-10-22(17)25)27-23-18(2)16-26-24(29-23)28-19-5-8-21(9-6-19)31-14-13-30-11-3-4-12-30;1-18-5-7-20(8-6-18)26-23-19(2)17-25-24(28-23)27-21-9-11-22(12-10-21)30-16-15-29-13-3-4-14-29;1-17-16-24-23(27-22(17)25-19-5-4-6-20(15-19)29(30)31)26-18-7-9-21(10-8-18)32-14-13-28-11-2-3-12-28;1-17-16-24-23(27-22(17)25-19-5-4-6-20(29)15-19)26-18-7-9-21(10-8-18)30-14-13-28-11-2-3-12-28;1-2-6-19(7-3-1)18-21-12-13-24-23(26-21)25-20-8-10-22(11-9-20)28-17-16-27-14-4-5-15-27;;;;;;/h5-10,15-16H,3-4,11-14H2,1H3,(H2,27,28,29,30);5-10,15-16H,3-4,11-14H2,1-2H3,(H2,26,27,28,29);5-12,17H,3-4,13-16H2,1-2H3,(H2,25,26,27,28);4-10,15-16H,2-3,11-14H2,1H3,(H2,24,25,26,27);4-10,15-16,29H,2-3,11-14H2,1H3,(H2,24,25,26,27);1-3,6-13H,4-5,14-18H2,(H,24,25,26);6*1H4.

What are the key properties of 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol?

4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol has a molecular weight of 2601.21 g/mol, XLogP of 33.92, 49 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;4-N-(3-chloro-4-isocyanophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;methane;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(3-nitrophenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 159202848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).