4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C148H177Cl9N32O8 — CID 158561333

About 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 158561333) has the molecular formula C148H177Cl9N32O8 and a molecular weight of 2851.34 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-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

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-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 158561333
• Molecular Formula: C148H177Cl9N32O8
• Molecular Weight: 2851.34 g/mol
• Exact Mass: 2845.16
• IUPAC Name: 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: C.C.C.C.C.COc1cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3cccc(OCCN4CCCC4)c3)ncc2C)c(Cl)cc1Cl.Cc1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c(Cl)c1.[C-]#[N+]c1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(OC)c(Cl)cc1Cl.[C-]#[N+]c1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1Nc1cc(OC)c(Cl)cc1Cl
• InChI: InChI=1S/2C24H24Cl2N6O2.C24H27Cl2N5O.C24H28ClN5O.C24H29N5O.C23H25Cl2N5O.5CH4/c1-27-21-15-28-24(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;1-27-21-15-28-24(31-23(21)30-20-14-22(33-2)19(26)13-18(20)25)29-16-6-5-7-17(12-16)34-11-10-32-8-3-4-9-32;1-16-12-22(21(26)14-20(16)25)29-23-17(2)15-27-24(30-23)28-18-6-5-7-19(13-18)32-11-10-31-8-3-4-9-31;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;1-18-6-5-7-21(16-18)26-23-19(2)17-25-24(28-23)27-20-8-10-22(11-9-20)30-15-14-29-12-3-4-13-29;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;;;;;/h5-8,13-15H,3-4,9-12H2,2H3,(H2,28,29,30,31);5-7,12-15H,3-4,8-11H2,2H3,(H2,28,29,30,31);5-7,12-15H,3-4,8-11H2,1-2H3,(H2,27,28,29,30);6-10,13-15H,3-5,11-12,16H2,1-2H3,(H2,26,27,28,29);5-11,16-17H,3-4,12-15H2,1-2H3,(H2,25,26,27,28);4-9,14-15H,2-3,10-13H2,1H3,(H2,26,27,28,29);5*1H4
• InChIKey: HQXREDSVRBWXNU-UHFFFAOYSA-N
• XLogP: 39.18
• TPSA: 401.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 49
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2851.34
LogP ≤ 5	39.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

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-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

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-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 158561333) is 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

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-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

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-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is C.C.C.C.C.COc1cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3cccc(OCCN4CCCC4)c3)ncc2C)c(Cl)cc1Cl.Cc1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c(Cl)c1.[C-]#[N+]c1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(OC)c(Cl)cc1Cl.[C-]#[N+]c1cnc(Nc2cccc(OCCN3CCCC3)c2)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-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is HQXREDSVRBWXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24Cl2N6O2.C24H27Cl2N5O.C24H28ClN5O.C24H29N5O.C23H25Cl2N5O.5CH4/c1-27-21-15-28-24(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;1-27-21-15-28-24(31-23(21)30-20-14-22(33-2)19(26)13-18(20)25)29-16-6-5-7-17(12-16)34-11-10-32-8-3-4-9-32;1-16-12-22(21(26)14-20(16)25)29-23-17(2)15-27-24(30-23)28-18-6-5-7-19(13-18)32-11-10-31-8-3-4-9-31;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;1-18-6-5-7-21(16-18)26-23-19(2)17-25-24(28-23)27-20-8-10-22(11-9-20)30-15-14-29-12-3-4-13-29;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;;;;;/h5-8,13-15H,3-4,9-12H2,2H3,(H2,28,29,30,31);5-7,12-15H,3-4,8-11H2,2H3,(H2,28,29,30,31);5-7,12-15H,3-4,8-11H2,1-2H3,(H2,27,28,29,30);6-10,13-15H,3-5,11-12,16H2,1-2H3,(H2,26,27,28,29);5-11,16-17H,3-4,12-15H2,1-2H3,(H2,25,26,27,28);4-9,14-15H,2-3,10-13H2,1H3,(H2,26,27,28,29);5*1H4.

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-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2851.34 g/mol, XLogP of 39.18, 49 rotatable bonds, 12 hydrogen bond donors, and 38 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-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(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-(2,4-dichloro-5-methylphenyl)-5-methyl-2-N-[3-(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;methane;5-methyl-4-N-(3-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158561333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).