ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

C135H142Cl6N22O15S2 — CID 159395582

About ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (PubChem CID 159395582) has the molecular formula C135H142Cl6N22O15S2 and a molecular weight of 2589.61 g/mol. Its IUPAC name is ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
• PubChem CID: 159395582
• Molecular Formula: C135H142Cl6N22O15S2
• Molecular Weight: 2589.61 g/mol
• Exact Mass: 2584.86
• IUPAC Name: ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
• SMILES: CCCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.CCOC(=O)c1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COC(=O)c1ccc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(C(=O)OCCO)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCCS(C)(=O)=O)cc2)nc(N)n1
• InChI: InChI=1S/C23H25ClN4O4S.C23H25ClN4O2.C23H24ClN3O3.C23H24ClN3O2.C22H23ClN4O2S.C21H21ClN4O2/c1-15-18(4-3-5-19(15)24)20-14-21(28-23(25)27-20)26-11-10-16-6-8-17(9-7-16)22(29)32-12-13-33(2,30)31;1-3-13-30-22(29)17-9-7-16(8-10-17)11-12-26-21-14-20(27-23(25)28-21)18-5-4-6-19(24)15(18)2;1-15-19(6-3-7-20(15)24)21-14-18(26-23(25)27-21)5-2-4-16-8-10-17(11-9-16)22(29)30-13-12-28;1-3-29-22(28)17-12-10-16(11-13-17)6-4-7-18-14-21(27-23(25)26-18)19-8-5-9-20(24)15(19)2;1-14-17(4-3-5-18(14)23)19-12-20(27-22(24)26-19)25-10-11-30-13-15-6-8-16(9-7-15)21(28)29-2;1-13-16(4-3-5-17(13)22)18-12-19(26-21(23)25-18)24-11-10-14-6-8-15(9-7-14)20(27)28-2/h3-9,14H,10-13H2,1-2H3,(H3,25,26,27,28);4-10,14H,3,11-13H2,1-2H3,(H3,25,26,27,28);3,6-11,14,28H,2,4-5,12-13H2,1H3,(H2,25,26,27);5,8-14H,3-4,6-7H2,1-2H3,(H2,25,26,27);3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27);3-9,12H,10-11H2,1-2H3,(H3,23,24,25,26)
• InChIKey: LMQZSBASERUGOB-UHFFFAOYSA-N
• XLogP: 26.45
• TPSA: 571.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 46
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2589.61
LogP ≤ 5	26.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?

The IUPAC name of ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (CID 159395582) is ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

What is the SMILES notation for ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?

The canonical SMILES for ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is CCCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.CCOC(=O)c1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COC(=O)c1ccc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(C(=O)OCCO)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCCS(C)(=O)=O)cc2)nc(N)n1.

What is the InChIKey of ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?

The InChIKey is LMQZSBASERUGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S.C23H25ClN4O2.C23H24ClN3O3.C23H24ClN3O2.C22H23ClN4O2S.C21H21ClN4O2/c1-15-18(4-3-5-19(15)24)20-14-21(28-23(25)27-20)26-11-10-16-6-8-17(9-7-16)22(29)32-12-13-33(2,30)31;1-3-13-30-22(29)17-9-7-16(8-10-17)11-12-26-21-14-20(27-23(25)28-21)18-5-4-6-19(24)15(18)2;1-15-19(6-3-7-20(15)24)21-14-18(26-23(25)27-21)5-2-4-16-8-10-17(11-9-16)22(29)30-13-12-28;1-3-29-22(28)17-12-10-16(11-13-17)6-4-7-18-14-21(27-23(25)26-18)19-8-5-9-20(24)15(19)2;1-14-17(4-3-5-18(14)23)19-12-20(27-22(24)26-19)25-10-11-30-13-15-6-8-16(9-7-15)21(28)29-2;1-13-16(4-3-5-17(13)22)18-12-19(26-21(23)25-18)24-11-10-14-6-8-15(9-7-14)20(27)28-2/h3-9,14H,10-13H2,1-2H3,(H3,25,26,27,28);4-10,14H,3,11-13H2,1-2H3,(H3,25,26,27,28);3,6-11,14,28H,2,4-5,12-13H2,1H3,(H2,25,26,27);5,8-14H,3-4,6-7H2,1-2H3,(H2,25,26,27);3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27);3-9,12H,10-11H2,1-2H3,(H3,23,24,25,26).

What are the key properties of ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?

ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate has a molecular weight of 2589.61 g/mol, XLogP of 26.45, 46 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;2-hydroxyethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is sourced from PubChem (CID 159395582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).