6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate

C110H120Cl6N28O9S5 — CID 161008620

IUPAC6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate
SMILESCCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.COC(=O)c1ccc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCC(O)c2ccc(S(N)(=O)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCSc2ccc(S(N)(=O)=O)cn2)nc(N)n1.Cc1cc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)no1.Cc1noc(C)c1CCNc1cc(-c2cccc(Cl)c2C)nc(N)n1
InChIInChI=1S/C22H23ClN4O2S.C20H21ClN4O3S.C18H19ClN6O2S2.C18H20ClN5OS.C18H20ClN5O.C14H17ClN4/c1-14-17(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;1-12-16(3-2-4-17(12)21)18-11-14(24-20(22)25-18)7-10-19(26)13-5-8-15(9-6-13)29(23,27)28;1-11-13(3-2-4-14(11)19)15-9-16(25-18(20)24-15)22-7-8-28-17-6-5-12(10-23-17)29(21,26)27;1-11-8-13(24-25-11)10-26-7-6-21-17-9-16(22-18(20)23-17)14-4-3-5-15(19)12(14)2;1-10-13(5-4-6-15(10)19)16-9-17(23-18(20)22-16)21-8-7-14-11(2)24-25-12(14)3;1-3-7-17-13-8-12(18-14(16)19-13)10-5-4-6-11(15)9(10)2/h3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27);2-6,8-9,11,19,26H,7,10H2,1H3,(H2,22,24,25)(H2,23,27,28);2-6,9-10H,7-8H2,1H3,(H2,21,26,27)(H3,20,22,24,25);3-5,8-9H,6-7,10H2,1-2H3,(H3,20,21,22,23);4-6,9H,7-8H2,1-3H3,(H3,20,21,22,23);4-6,8H,3,7H2,1-2H3,(H3,16,17,18,19)
InChIKeyTWVJXPYXNNTVPP-UHFFFAOYSA-N
MW2351.41 g/mol
LogP22.54
Rot. Bonds37

About 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate

6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate (PubChem CID 161008620) has the molecular formula C110H120Cl6N28O9S5 and a molecular weight of 2351.41 g/mol. Its IUPAC name is 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate.

Molecular Properties

Compound Name6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate
PubChem CID161008620
Molecular FormulaC110H120Cl6N28O9S5
Molecular Weight2351.41 g/mol
Exact Mass2346.65
IUPAC Name6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate
SMILESCCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.COC(=O)c1ccc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCC(O)c2ccc(S(N)(=O)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCSc2ccc(S(N)(=O)=O)cn2)nc(N)n1.Cc1cc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)no1.Cc1noc(C)c1CCNc1cc(-c2cccc(Cl)c2C)nc(N)n1
InChIInChI=1S/C22H23ClN4O2S.C20H21ClN4O3S.C18H19ClN6O2S2.C18H20ClN5OS.C18H20ClN5O.C14H17ClN4/c1-14-17(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;1-12-16(3-2-4-17(12)21)18-11-14(24-20(22)25-18)7-10-19(26)13-5-8-15(9-6-13)29(23,27)28;1-11-13(3-2-4-14(11)19)15-9-16(25-18(20)24-15)22-7-8-28-17-6-5-12(10-23-17)29(21,26)27;1-11-8-13(24-25-11)10-26-7-6-21-17-9-16(22-18(20)23-17)14-4-3-5-15(19)12(14)2;1-10-13(5-4-6-15(10)19)16-9-17(23-18(20)22-16)21-8-7-14-11(2)24-25-12(14)3;1-3-7-17-13-8-12(18-14(16)19-13)10-5-4-6-11(15)9(10)2/h3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27);2-6,8-9,11,19,26H,7,10H2,1H3,(H2,22,24,25)(H2,23,27,28);2-6,9-10H,7-8H2,1H3,(H2,21,26,27)(H3,20,22,24,25);3-5,8-9H,6-7,10H2,1-2H3,(H3,20,21,22,23);4-6,9H,7-8H2,1-3H3,(H3,20,21,22,23);4-6,8H,3,7H2,1-2H3,(H3,16,17,18,19)
InChIKeyTWVJXPYXNNTVPP-UHFFFAOYSA-N
XLogP22.54
TPSA602.75 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds37
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002351.41
LogP ≤ 522.54
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate?
The IUPAC name of 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate (CID 161008620) is 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate.
What is the SMILES notation for 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate?
The canonical SMILES for 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate is CCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.COC(=O)c1ccc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCC(O)c2ccc(S(N)(=O)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCSc2ccc(S(N)(=O)=O)cn2)nc(N)n1.Cc1cc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)no1.Cc1noc(C)c1CCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.
What is the InChIKey of 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate?
The InChIKey is TWVJXPYXNNTVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S.C20H21ClN4O3S.C18H19ClN6O2S2.C18H20ClN5OS.C18H20ClN5O.C14H17ClN4/c1-14-17(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;1-12-16(3-2-4-17(12)21)18-11-14(24-20(22)25-18)7-10-19(26)13-5-8-15(9-6-13)29(23,27)28;1-11-13(3-2-4-14(11)19)15-9-16(25-18(20)24-15)22-7-8-28-17-6-5-12(10-23-17)29(21,26)27;1-11-8-13(24-25-11)10-26-7-6-21-17-9-16(22-18(20)23-17)14-4-3-5-15(19)12(14)2;1-10-13(5-4-6-15(10)19)16-9-17(23-18(20)22-16)21-8-7-14-11(2)24-25-12(14)3;1-3-7-17-13-8-12(18-14(16)19-13)10-5-4-6-11(15)9(10)2/h3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27);2-6,8-9,11,19,26H,7,10H2,1H3,(H2,22,24,25)(H2,23,27,28);2-6,9-10H,7-8H2,1H3,(H2,21,26,27)(H3,20,22,24,25);3-5,8-9H,6-7,10H2,1-2H3,(H3,20,21,22,23);4-6,9H,7-8H2,1-3H3,(H3,20,21,22,23);4-6,8H,3,7H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate?
6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate has a molecular weight of 2351.41 g/mol, XLogP of 22.54, 37 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-propylpyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate is sourced from PubChem (CID 161008620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).