4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate

C122H127Cl6N19O13S2 — CID 159990208

About 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate

4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate (PubChem CID 159990208) has the molecular formula C122H127Cl6N19O13S2 and a molecular weight of 2344.33 g/mol. Its IUPAC name is 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate.

Molecular Properties

• Compound Name: 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate
• PubChem CID: 159990208
• Molecular Formula: C122H127Cl6N19O13S2
• Molecular Weight: 2344.33 g/mol
• Exact Mass: 2339.74
• IUPAC Name: 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate
• SMILES: C=C(C)CNc1cc(-c2cccc(Cl)c2C)nc(N)n1.COC(=O)C1CCC(CCc2cc(-c3cccc(Cl)c3C)nc(N)n2)CC1.COC(=O)c1ccc(CS(=O)(=O)CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCC#CCSc2ccc(C(=O)O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2cc(O)c(O)c(O)c2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(O)c(O)c2)nc(N)n1
• InChI: InChI=1S/C23H24ClN3O4S.C23H20ClN3O2S.C21H26ClN3O2.C20H20ClN3O3.C20H20ClN3O2.C15H17ClN4/c1-15-19(6-3-7-20(15)24)21-13-18(26-23(25)27-21)5-4-12-32(29,30)14-16-8-10-17(11-9-16)22(28)31-2;1-15-19(7-5-8-20(15)24)21-14-17(26-23(25)27-21)6-3-2-4-13-30-18-11-9-16(10-12-18)22(28)29;1-13-17(4-3-5-18(13)22)19-12-16(24-21(23)25-19)11-8-14-6-9-15(10-7-14)20(26)27-2;1-11-14(6-3-7-15(11)21)16-10-13(23-20(22)24-16)5-2-4-12-8-17(25)19(27)18(26)9-12;1-12-15(6-3-7-16(12)21)17-11-14(23-20(22)24-17)5-2-4-13-8-9-18(25)19(26)10-13;1-9(2)8-18-14-7-13(19-15(17)20-14)11-5-4-6-12(16)10(11)3/h3,6-11,13H,4-5,12,14H2,1-2H3,(H2,25,26,27);5,7-12,14H,3,6,13H2,1H3,(H,28,29)(H2,25,26,27);3-5,12,14-15H,6-11H2,1-2H3,(H2,23,24,25);3,6-10,25-27H,2,4-5H2,1H3,(H2,22,23,24);3,6-11,25-26H,2,4-5H2,1H3,(H2,22,23,24);4-7H,1,8H2,2-3H3,(H3,17,18,19,20)
• InChIKey: OGVWXIFDLJWSKS-UHFFFAOYSA-N
• XLogP: 25.67
• TPSA: 548.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2344.33
LogP ≤ 5	25.67
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate?

The IUPAC name of 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate (CID 159990208) is 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate.

What is the SMILES notation for 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate?

The canonical SMILES for 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate is C=C(C)CNc1cc(-c2cccc(Cl)c2C)nc(N)n1.COC(=O)C1CCC(CCc2cc(-c3cccc(Cl)c3C)nc(N)n2)CC1.COC(=O)c1ccc(CS(=O)(=O)CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCC#CCSc2ccc(C(=O)O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2cc(O)c(O)c(O)c2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(O)c(O)c2)nc(N)n1.

What is the InChIKey of 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate?

The InChIKey is OGVWXIFDLJWSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S.C23H20ClN3O2S.C21H26ClN3O2.C20H20ClN3O3.C20H20ClN3O2.C15H17ClN4/c1-15-19(6-3-7-20(15)24)21-13-18(26-23(25)27-21)5-4-12-32(29,30)14-16-8-10-17(11-9-16)22(28)31-2;1-15-19(7-5-8-20(15)24)21-14-17(26-23(25)27-21)6-3-2-4-13-30-18-11-9-16(10-12-18)22(28)29;1-13-17(4-3-5-18(13)22)19-12-16(24-21(23)25-19)11-8-14-6-9-15(10-7-14)20(26)27-2;1-11-14(6-3-7-15(11)21)16-10-13(23-20(22)24-16)5-2-4-12-8-17(25)19(27)18(26)9-12;1-12-15(6-3-7-16(12)21)17-11-14(23-20(22)24-17)5-2-4-13-8-9-18(25)19(26)10-13;1-9(2)8-18-14-7-13(19-15(17)20-14)11-5-4-6-12(16)10(11)3/h3,6-11,13H,4-5,12,14H2,1-2H3,(H2,25,26,27);5,7-12,14H,3,6,13H2,1H3,(H,28,29)(H2,25,26,27);3-5,12,14-15H,6-11H2,1-2H3,(H2,23,24,25);3,6-10,25-27H,2,4-5H2,1H3,(H2,22,23,24);3,6-11,25-26H,2,4-5H2,1H3,(H2,22,23,24);4-7H,1,8H2,2-3H3,(H3,17,18,19,20).

What are the key properties of 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate?

4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate has a molecular weight of 2344.33 g/mol, XLogP of 25.67, 33 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]pent-2-ynylsulfanyl]benzoic acid;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2-diol;5-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzene-1,2,3-triol;6-(3-chloro-2-methylphenyl)-4-N-(2-methylprop-2-enyl)pyrimidine-2,4-diamine;methyl 4-[2-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]ethyl]cyclohexane-1-carboxylate;methyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propylsulfonylmethyl]benzoate is sourced from PubChem (CID 159990208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).