4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine

C125H136Cl5N25O7S3 — CID 160926863

IUPAC4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine
SMILESCCc1cc(C#Cc2ccccc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NS(=O)(=O)C(C)C)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NS(=O)(=O)CC(C)C)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2cccc(C(N)=O)c2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C#N)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2cccc(NS(=O)(=O)CC(C)C)c2)nc(N)n1
InChIInChI=1S/C24H29ClN4O2S.C23H28ClN5O2S.C23H27ClN4O2S.C21H21ClN4O.C20H18ClN5.C14H13N3/c1-16(2)15-32(30,31)29-19-12-10-18(11-13-19)6-4-7-20-14-23(28-24(26)27-20)21-8-5-9-22(25)17(21)3;1-15(2)14-32(30,31)29-18-7-4-6-17(12-18)10-11-26-22-13-21(27-23(25)28-22)19-8-5-9-20(24)16(19)3;1-15(2)31(29,30)28-18-12-10-17(11-13-18)6-4-7-19-14-22(27-23(25)26-19)20-8-5-9-21(24)16(20)3;1-13-17(9-4-10-18(13)22)19-12-16(25-21(24)26-19)8-3-6-14-5-2-7-15(11-14)20(23)27;1-13-16(3-2-4-17(13)21)18-11-19(26-20(23)25-18)24-10-9-14-5-7-15(12-22)8-6-14;1-2-12-10-13(17-14(15)16-12)9-8-11-6-4-3-5-7-11/h5,8-14,16,29H,4,6-7,15H2,1-3H3,(H2,26,27,28);4-9,12-13,15,29H,10-11,14H2,1-3H3,(H3,25,26,27,28);5,8-15,28H,4,6-7H2,1-3H3,(H2,25,26,27);2,4-5,7,9-12H,3,6,8H2,1H3,(H2,23,27)(H2,24,25,26);2-8,11H,9-10H2,1H3,(H3,23,24,25,26);3-7,10H,2H2,1H3,(H2,15,16,17)
InChIKeySSTIJGQOVZMJLO-UHFFFAOYSA-N
MW2374.10 g/mol
LogP25.21
Rot. Bonds38

About 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine

4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine (PubChem CID 160926863) has the molecular formula C125H136Cl5N25O7S3 and a molecular weight of 2374.10 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine
PubChem CID160926863
Molecular FormulaC125H136Cl5N25O7S3
Molecular Weight2374.10 g/mol
Exact Mass2369.87
IUPAC Name4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine
SMILESCCc1cc(C#Cc2ccccc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NS(=O)(=O)C(C)C)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NS(=O)(=O)CC(C)C)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2cccc(C(N)=O)c2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C#N)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2cccc(NS(=O)(=O)CC(C)C)c2)nc(N)n1
InChIInChI=1S/C24H29ClN4O2S.C23H28ClN5O2S.C23H27ClN4O2S.C21H21ClN4O.C20H18ClN5.C14H13N3/c1-16(2)15-32(30,31)29-19-12-10-18(11-13-19)6-4-7-20-14-23(28-24(26)27-20)21-8-5-9-22(25)17(21)3;1-15(2)14-32(30,31)29-18-7-4-6-17(12-18)10-11-26-22-13-21(27-23(25)28-22)19-8-5-9-20(24)16(19)3;1-15(2)31(29,30)28-18-12-10-17(11-13-18)6-4-7-19-14-22(27-23(25)26-19)20-8-5-9-21(24)16(20)3;1-13-17(9-4-10-18(13)22)19-12-16(25-21(24)26-19)8-3-6-14-5-2-7-15(11-14)20(23)27;1-13-16(3-2-4-17(13)21)18-11-19(26-20(23)25-18)24-10-9-14-5-7-15(12-22)8-6-14;1-2-12-10-13(17-14(15)16-12)9-8-11-6-4-3-5-7-11/h5,8-14,16,29H,4,6-7,15H2,1-3H3,(H2,26,27,28);4-9,12-13,15,29H,10-11,14H2,1-3H3,(H3,25,26,27,28);5,8-15,28H,4,6-7H2,1-3H3,(H2,25,26,27);2,4-5,7,9-12H,3,6,8H2,1H3,(H2,23,27)(H2,24,25,26);2-8,11H,9-10H2,1H3,(H3,23,24,25,26);3-7,10H,2H2,1H3,(H2,15,16,17)
InChIKeySSTIJGQOVZMJLO-UHFFFAOYSA-N
XLogP25.21
TPSA540.25 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms165
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002374.10
LogP ≤ 525.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine (CID 160926863) is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine is CCc1cc(C#Cc2ccccc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NS(=O)(=O)C(C)C)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NS(=O)(=O)CC(C)C)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2cccc(C(N)=O)c2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C#N)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2cccc(NS(=O)(=O)CC(C)C)c2)nc(N)n1.
What is the InChIKey of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine?
The InChIKey is SSTIJGQOVZMJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S.C23H28ClN5O2S.C23H27ClN4O2S.C21H21ClN4O.C20H18ClN5.C14H13N3/c1-16(2)15-32(30,31)29-19-12-10-18(11-13-19)6-4-7-20-14-23(28-24(26)27-20)21-8-5-9-22(25)17(21)3;1-15(2)14-32(30,31)29-18-7-4-6-17(12-18)10-11-26-22-13-21(27-23(25)28-22)19-8-5-9-20(24)16(19)3;1-15(2)31(29,30)28-18-12-10-17(11-13-18)6-4-7-19-14-22(27-23(25)26-19)20-8-5-9-21(24)16(20)3;1-13-17(9-4-10-18(13)22)19-12-16(25-21(24)26-19)8-3-6-14-5-2-7-15(11-14)20(23)27;1-13-16(3-2-4-17(13)21)18-11-19(26-20(23)25-18)24-10-9-14-5-7-15(12-22)8-6-14;1-2-12-10-13(17-14(15)16-12)9-8-11-6-4-3-5-7-11/h5,8-14,16,29H,4,6-7,15H2,1-3H3,(H2,26,27,28);4-9,12-13,15,29H,10-11,14H2,1-3H3,(H3,25,26,27,28);5,8-15,28H,4,6-7H2,1-3H3,(H2,25,26,27);2,4-5,7,9-12H,3,6,8H2,1H3,(H2,23,27)(H2,24,25,26);2-8,11H,9-10H2,1H3,(H3,23,24,25,26);3-7,10H,2H2,1H3,(H2,15,16,17).
What are the key properties of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine?
4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine has a molecular weight of 2374.10 g/mol, XLogP of 25.21, 38 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzonitrile;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropane-1-sulfonamide;3-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]propane-2-sulfonamide;4-ethyl-6-(2-phenylethynyl)pyrimidin-2-amine is sourced from PubChem (CID 160926863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).