2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid

C45H63BrCl3N13O4S3 — CID 161078149

About 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 161078149) has the molecular formula C45H63BrCl3N13O4S3 and a molecular weight of 1132.55 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 161078149
• Molecular Formula: C45H63BrCl3N13O4S3
• Molecular Weight: 1132.55 g/mol
• Exact Mass: 1129.25
• IUPAC Name: 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid
• SMILES: CBr.CC(C)(C)c1nc(N)ncc1Cl.CC(C)c1ncc(C(=O)Nc2ncc(Cl)c(C(C)(C)C)n2)s1.CC(C)c1ncc(C(=O)O)s1.CC(N)c1ncc(C(=O)Nc2ncc(Cl)c(C(C)(C)C)n2)s1.[H][H]
• InChI: InChI=1S/C15H19ClN4OS.C14H18ClN5OS.C8H12ClN3.C7H9NO2S.CH3Br.H2/c1-8(2)13-17-7-10(22-13)12(21)20-14-18-6-9(16)11(19-14)15(3,4)5;1-7(16)12-17-6-9(22-12)11(21)20-13-18-5-8(15)10(19-13)14(2,3)4;1-8(2,3)6-5(9)4-11-7(10)12-6;1-4(2)6-8-3-5(11-6)7(9)10;1-2;/h6-8H,1-5H3,(H,18,19,20,21);5-7H,16H2,1-4H3,(H,18,19,20,21);4H,1-3H3,(H2,10,11,12);3-4H,1-2H3,(H,9,10);1H3;1H
• InChIKey: UFOCUXKNKNTDAG-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 263.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.55
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 161078149) is 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid is CBr.CC(C)(C)c1nc(N)ncc1Cl.CC(C)c1ncc(C(=O)Nc2ncc(Cl)c(C(C)(C)C)n2)s1.CC(C)c1ncc(C(=O)O)s1.CC(N)c1ncc(C(=O)Nc2ncc(Cl)c(C(C)(C)C)n2)s1.[H][H].

What is the InChIKey of 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid?

The InChIKey is UFOCUXKNKNTDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4OS.C14H18ClN5OS.C8H12ClN3.C7H9NO2S.CH3Br.H2/c1-8(2)13-17-7-10(22-13)12(21)20-14-18-6-9(16)11(19-14)15(3,4)5;1-7(16)12-17-6-9(22-12)11(21)20-13-18-5-8(15)10(19-13)14(2,3)4;1-8(2,3)6-5(9)4-11-7(10)12-6;1-4(2)6-8-3-5(11-6)7(9)10;1-2;/h6-8H,1-5H3,(H,18,19,20,21);5-7H,16H2,1-4H3,(H,18,19,20,21);4H,1-3H3,(H2,10,11,12);3-4H,1-2H3,(H,9,10);1H3;1H.

What are the key properties of 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid?

2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 1132.55 g/mol, XLogP of 12.65, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-aminoethyl)-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide;bromomethane;4-tert-butyl-5-chloropyrimidin-2-amine;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide;molecular hydrogen;2-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 161078149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).