tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid

C61H67N15O8S3 — CID 161216994

About tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid

tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid (PubChem CID 161216994) has the molecular formula C61H67N15O8S3 and a molecular weight of 1234.50 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
• PubChem CID: 161216994
• Molecular Formula: C61H67N15O8S3
• Molecular Weight: 1234.50 g/mol
• Exact Mass: 1233.45
• IUPAC Name: tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
• SMILES: Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCC(=O)O)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCC(=O)OC(C)(C)C)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCCO)s3)n2)c1
• InChI: InChI=1S/C23H27N5O3S.C19H19N5O3S.C19H21N5O2S/c1-13-9-14(2)11-16(10-13)27-22-24-8-7-17(28-22)21-26-15(3)19(32-21)20(30)25-12-18(29)31-23(4,5)6;1-10-6-11(2)8-13(7-10)23-19-20-5-4-14(24-19)18-22-12(3)16(28-18)17(27)21-9-15(25)26;1-11-8-12(2)10-14(9-11)23-19-21-5-4-15(24-19)18-22-13(3)16(27-18)17(26)20-6-7-25/h7-11H,12H2,1-6H3,(H,25,30)(H,24,27,28);4-8H,9H2,1-3H3,(H,21,27)(H,25,26)(H,20,23,24);4-5,8-10,25H,6-7H2,1-3H3,(H,20,26)(H,21,23,24)
• InChIKey: UWZPITPDTWEUPS-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 323.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1234.50
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?

The IUPAC name of tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid (CID 161216994) is tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid.

What is the SMILES notation for tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?

The canonical SMILES for tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid is Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCC(=O)O)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCC(=O)OC(C)(C)C)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCCO)s3)n2)c1.

What is the InChIKey of tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?

The InChIKey is UWZPITPDTWEUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S.C19H19N5O3S.C19H21N5O2S/c1-13-9-14(2)11-16(10-13)27-22-24-8-7-17(28-22)21-26-15(3)19(32-21)20(30)25-12-18(29)31-23(4,5)6;1-10-6-11(2)8-13(7-10)23-19-20-5-4-14(24-19)18-22-12(3)16(28-18)17(27)21-9-15(25)26;1-11-8-12(2)10-14(9-11)23-19-21-5-4-15(24-19)18-22-13(3)16(27-18)17(26)20-6-7-25/h7-11H,12H2,1-6H3,(H,25,30)(H,24,27,28);4-8H,9H2,1-3H3,(H,21,27)(H,25,26)(H,20,23,24);4-5,8-10,25H,6-7H2,1-3H3,(H,20,26)(H,21,23,24).

What are the key properties of tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?

tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid has a molecular weight of 1234.50 g/mol, XLogP of 10.41, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 161216994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).