N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

C111H122N32OS5 — CID 157386042

About N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (PubChem CID 157386042) has the molecular formula C111H122N32OS5 and a molecular weight of 2080.75 g/mol. Its IUPAC name is N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
• PubChem CID: 157386042
• Molecular Formula: C111H122N32OS5
• Molecular Weight: 2080.75 g/mol
• Exact Mass: 2078.91
• IUPAC Name: N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
• SMILES: Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCNCCO)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCNCc4ccccc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCNCc4cccnc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCNc4ccccc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCNc4cccnc4)s3)n2)c1
• InChI: InChI=1S/C24H26N6S.C23H25N7S.C23H24N6S.C22H23N7S.C19H24N6OS/c1-17-12-18(2)14-20(13-17)29-24-27-9-8-21(30-24)23-28-16-22(31-23)26-11-10-25-15-19-6-4-3-5-7-19;1-16-10-17(2)12-19(11-16)29-23-27-7-5-20(30-23)22-28-15-21(31-22)26-9-8-25-14-18-4-3-6-24-13-18;1-16-12-17(2)14-19(13-16)28-23-26-9-8-20(29-23)22-27-15-21(30-22)25-11-10-24-18-6-4-3-5-7-18;1-15-10-16(2)12-18(11-15)28-22-26-7-5-19(29-22)21-27-14-20(30-21)25-9-8-24-17-4-3-6-23-13-17;1-13-9-14(2)11-15(10-13)24-19-22-4-3-16(25-19)18-23-12-17(27-18)21-6-5-20-7-8-26/h3-9,12-14,16,25-26H,10-11,15H2,1-2H3,(H,27,29,30);3-7,10-13,15,25-26H,8-9,14H2,1-2H3,(H,27,29,30);3-9,12-15,24-25H,10-11H2,1-2H3,(H,26,28,29);3-7,10-14,24-25H,8-9H2,1-2H3,(H,26,28,29);3-4,9-12,20-21,26H,5-8H2,1-2H3,(H,22,24,25)
• InChIKey: BLLALHVCTFHTSB-UHFFFAOYSA-N
• XLogP: 23.04
• TPSA: 419.81 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 43
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.75
LogP ≤ 5	23.04
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?

The IUPAC name of N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (CID 157386042) is N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.

What is the SMILES notation for N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?

The canonical SMILES for N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCNCCO)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCNCc4ccccc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCNCc4cccnc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCNc4ccccc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCNc4cccnc4)s3)n2)c1.

What is the InChIKey of N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?

The InChIKey is BLLALHVCTFHTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6S.C23H25N7S.C23H24N6S.C22H23N7S.C19H24N6OS/c1-17-12-18(2)14-20(13-17)29-24-27-9-8-21(30-24)23-28-16-22(31-23)26-11-10-25-15-19-6-4-3-5-7-19;1-16-10-17(2)12-19(11-16)29-23-27-7-5-20(30-23)22-28-15-21(31-22)26-9-8-25-14-18-4-3-6-24-13-18;1-16-12-17(2)14-19(13-16)28-23-26-9-8-20(29-23)22-27-15-21(30-22)25-11-10-24-18-6-4-3-5-7-18;1-15-10-16(2)12-18(11-15)28-22-26-7-5-19(29-22)21-27-14-20(30-21)25-9-8-24-17-4-3-6-23-13-17;1-13-9-14(2)11-15(10-13)24-19-22-4-3-16(25-19)18-23-12-17(27-18)21-6-5-20-7-8-26/h3-9,12-14,16,25-26H,10-11,15H2,1-2H3,(H,27,29,30);3-7,10-13,15,25-26H,8-9,14H2,1-2H3,(H,27,29,30);3-9,12-15,24-25H,10-11H2,1-2H3,(H,26,28,29);3-7,10-14,24-25H,8-9H2,1-2H3,(H,26,28,29);3-4,9-12,20-21,26H,5-8H2,1-2H3,(H,22,24,25).

What are the key properties of N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?

N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 2080.75 g/mol, XLogP of 23.04, 43 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 157386042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).