4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine

C55H60BrN13O3S3 — CID 158021679

About 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine

4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine (PubChem CID 158021679) has the molecular formula C55H60BrN13O3S3 and a molecular weight of 1127.28 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
• PubChem CID: 158021679
• Molecular Formula: C55H60BrN13O3S3
• Molecular Weight: 1127.28 g/mol
• Exact Mass: 1125.33
• IUPAC Name: 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
• SMILES: COCc1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1.Cc1cc(C)cc(Nc2nccc(-c3csc(CBr)n3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3csc(CNCC(=O)OC(C)(C)C)n3)n2)c1
• InChI: InChI=1S/C22H27N5O2S.C17H18N4OS.C16H15BrN4S/c1-14-8-15(2)10-16(9-14)25-21-24-7-6-17(27-21)18-13-30-19(26-18)11-23-12-20(28)29-22(3,4)5;1-11-6-12(2)8-13(7-11)19-17-18-5-4-14(21-17)15-10-23-16(20-15)9-22-3;1-10-5-11(2)7-12(6-10)19-16-18-4-3-13(21-16)14-9-22-15(8-17)20-14/h6-10,13,23H,11-12H2,1-5H3,(H,24,25,27);4-8,10H,9H2,1-3H3,(H,18,19,21);3-7,9H,8H2,1-2H3,(H,18,19,21)
• InChIKey: FGDDWWHUSKYABK-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 199.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.28
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine (CID 158021679) is 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine is COCc1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1.Cc1cc(C)cc(Nc2nccc(-c3csc(CBr)n3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3csc(CNCC(=O)OC(C)(C)C)n3)n2)c1.

What is the InChIKey of 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine?

The InChIKey is FGDDWWHUSKYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S.C17H18N4OS.C16H15BrN4S/c1-14-8-15(2)10-16(9-14)25-21-24-7-6-17(27-21)18-13-30-19(26-18)11-23-12-20(28)29-22(3,4)5;1-11-6-12(2)8-13(7-11)19-17-18-5-4-14(21-17)15-10-23-16(20-15)9-22-3;1-10-5-11(2)7-12(6-10)19-16-18-4-3-13(21-16)14-9-22-15(8-17)20-14/h6-10,13,23H,11-12H2,1-5H3,(H,24,25,27);4-8,10H,9H2,1-3H3,(H,18,19,21);3-7,9H,8H2,1-2H3,(H,18,19,21).

What are the key properties of 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine?

4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine has a molecular weight of 1127.28 g/mol, XLogP of 13.35, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 158021679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).