N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine

C57H61N17OS3 — CID 159834520

About N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine

N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine (PubChem CID 159834520) has the molecular formula C57H61N17OS3 and a molecular weight of 1096.43 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine
• PubChem CID: 159834520
• Molecular Formula: C57H61N17OS3
• Molecular Weight: 1096.43 g/mol
• Exact Mass: 1095.44
• IUPAC Name: N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine
• SMILES: Cc1cc(C)cc(Nc2nccc(-c3ncc(C(=O)NCCN)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(CNc4ccccc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCN)s3)n2)c1
• InChI: InChI=1S/C22H21N5S.C18H20N6OS.C17H20N6S/c1-15-10-16(2)12-18(11-15)26-22-23-9-8-20(27-22)21-25-14-19(28-21)13-24-17-6-4-3-5-7-17;1-11-7-12(2)9-13(8-11)23-18-21-5-3-14(24-18)17-22-10-15(26-17)16(25)20-6-4-19;1-11-7-12(2)9-13(8-11)22-17-20-5-3-14(23-17)16-21-10-15(24-16)19-6-4-18/h3-12,14,24H,13H2,1-2H3,(H,23,26,27);3,5,7-10H,4,6,19H2,1-2H3,(H,20,25)(H,21,23,24);3,5,7-10,19H,4,6,18H2,1-2H3,(H,20,22,23)
• InChIKey: NNWSJJUZMHDJKD-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 257.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1096.43
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine?

The IUPAC name of N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine (CID 159834520) is N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine.

What is the SMILES notation for N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine?

The canonical SMILES for N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine is Cc1cc(C)cc(Nc2nccc(-c3ncc(C(=O)NCCN)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(CNc4ccccc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCN)s3)n2)c1.

What is the InChIKey of N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine?

The InChIKey is NNWSJJUZMHDJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S.C18H20N6OS.C17H20N6S/c1-15-10-16(2)12-18(11-15)26-22-23-9-8-20(27-22)21-25-14-19(28-21)13-24-17-6-4-3-5-7-17;1-11-7-12(2)9-13(8-11)23-18-21-5-3-14(24-18)17-22-10-15(26-17)16(25)20-6-4-19;1-11-7-12(2)9-13(8-11)22-17-20-5-3-14(23-17)16-21-10-15(24-16)19-6-4-18/h3-12,14,24H,13H2,1-2H3,(H,23,26,27);3,5,7-10H,4,6,19H2,1-2H3,(H,20,25)(H,21,23,24);3,5,7-10,19H,4,6,18H2,1-2H3,(H,20,22,23).

What are the key properties of N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine?

N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine has a molecular weight of 1096.43 g/mol, XLogP of 11.55, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 159834520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).