2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

C126H137Cl6N27O12S6 — CID 157115222

About 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (PubChem CID 157115222) has the molecular formula C126H137Cl6N27O12S6 and a molecular weight of 2626.78 g/mol. Its IUPAC name is 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
• PubChem CID: 157115222
• Molecular Formula: C126H137Cl6N27O12S6
• Molecular Weight: 2626.78 g/mol
• Exact Mass: 2621.74
• IUPAC Name: 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
• SMILES: CCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(NCCS(=O)(=O)CCc2ccccc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCS(=O)(=O)Cc2ccc(S(C)(=O)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCS(=O)CCc2ccccc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCS(=O)Cc2ccc(S(C)(=O)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2cccc(N=C(N)N)c2)nc(N)n1
• InChI: InChI=1S/C22H23ClN4O2.C21H23ClN4O4S2.C21H23ClN4O3S2.C21H23ClN4O2S.C21H23ClN4OS.C20H22ClN7/c1-3-29-21(28)16-9-7-15(8-10-16)11-12-25-20-13-19(26-22(24)27-20)17-5-4-6-18(23)14(17)2;1-14-17(4-3-5-18(14)22)19-12-20(26-21(23)25-19)24-10-11-32(29,30)13-15-6-8-16(9-7-15)31(2,27)28;1-14-17(4-3-5-18(14)22)19-12-20(26-21(23)25-19)24-10-11-30(27)13-15-6-8-16(9-7-15)31(2,28)29;1-15-17(8-5-9-18(15)22)19-14-20(26-21(23)25-19)24-11-13-29(27,28)12-10-16-6-3-2-4-7-16;1-15-17(8-5-9-18(15)22)19-14-20(26-21(23)25-19)24-11-13-28(27)12-10-16-6-3-2-4-7-16;1-12-15(6-3-7-16(12)21)17-11-18(28-20(24)27-17)25-9-8-13-4-2-5-14(10-13)26-19(22)23/h4-10,13H,3,11-12H2,1-2H3,(H3,24,25,26,27);3-9,12H,10-11,13H2,1-2H3,(H3,23,24,25,26);3-9,12H,10-11,13H2,1-2H3,(H3,23,24,25,26);2-9,14H,10-13H2,1H3,(H3,23,24,25,26);2-9,14H,10-13H2,1H3,(H3,23,24,25,26);2-7,10-11H,8-9H2,1H3,(H4,22,23,26)(H3,24,25,27,28)
• InChIKey: AHHYUJBSZDAWBO-UHFFFAOYSA-N
• XLogP: 22.18
• TPSA: 644.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 37
• Rotatable Bonds: 45
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2626.78
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?

The IUPAC name of 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (CID 157115222) is 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

What is the SMILES notation for 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?

The canonical SMILES for 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is CCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(NCCS(=O)(=O)CCc2ccccc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCS(=O)(=O)Cc2ccc(S(C)(=O)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCS(=O)CCc2ccccc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCS(=O)Cc2ccc(S(C)(=O)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2cccc(N=C(N)N)c2)nc(N)n1.

What is the InChIKey of 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?

The InChIKey is AHHYUJBSZDAWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2.C21H23ClN4O4S2.C21H23ClN4O3S2.C21H23ClN4O2S.C21H23ClN4OS.C20H22ClN7/c1-3-29-21(28)16-9-7-15(8-10-16)11-12-25-20-13-19(26-22(24)27-20)17-5-4-6-18(23)14(17)2;1-14-17(4-3-5-18(14)22)19-12-20(26-21(23)25-19)24-10-11-32(29,30)13-15-6-8-16(9-7-15)31(2,27)28;1-14-17(4-3-5-18(14)22)19-12-20(26-21(23)25-19)24-10-11-30(27)13-15-6-8-16(9-7-15)31(2,28)29;1-15-17(8-5-9-18(15)22)19-14-20(26-21(23)25-19)24-11-13-29(27,28)12-10-16-6-3-2-4-7-16;1-15-17(8-5-9-18(15)22)19-14-20(26-21(23)25-19)24-11-13-28(27)12-10-16-6-3-2-4-7-16;1-12-15(6-3-7-16(12)21)17-11-18(28-20(24)27-17)25-9-8-13-4-2-5-14(10-13)26-19(22)23/h4-10,13H,3,11-12H2,1-2H3,(H3,24,25,26,27);3-9,12H,10-11,13H2,1-2H3,(H3,23,24,25,26);3-9,12H,10-11,13H2,1-2H3,(H3,23,24,25,26);2-9,14H,10-13H2,1H3,(H3,23,24,25,26);2-9,14H,10-13H2,1H3,(H3,23,24,25,26);2-7,10-11H,8-9H2,1H3,(H4,22,23,26)(H3,24,25,27,28).

What are the key properties of 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?

2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate has a molecular weight of 2626.78 g/mol, XLogP of 22.18, 45 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(4-methylsulfonylphenyl)methylsulfonyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfinyl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(2-phenylethylsulfonyl)ethyl]pyrimidine-2,4-diamine;ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is sourced from PubChem (CID 157115222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).