N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

C23H22Cl2N8O2S — CID 158322282

About N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 158322282) has the molecular formula C23H22Cl2N8O2S and a molecular weight of 545.46 g/mol. Its IUPAC name is N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 158322282
• Molecular Formula: C23H22Cl2N8O2S
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.10
• IUPAC Name: N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1ncnc(-c2ncc[nH]2)c1Cl)c1ncc(C(=O)Nc2ncc(Cl)c(C(C)(C)C)n2)s1
• InChI: InChI=1S/C23H22Cl2N8O2S/c1-11(7-13(34)16-15(25)17(31-10-30-16)19-26-5-6-27-19)21-28-9-14(36-21)20(35)33-22-29-8-12(24)18(32-22)23(2,3)4/h5-6,8-11H,7H2,1-4H3,(H,26,27)(H,29,32,33,35)
• InChIKey: GRNBJZNMGMUPRV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 158322282) is N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1ncnc(-c2ncc[nH]2)c1Cl)c1ncc(C(=O)Nc2ncc(Cl)c(C(C)(C)C)n2)s1.

What is the InChIKey of N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is GRNBJZNMGMUPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N8O2S/c1-11(7-13(34)16-15(25)17(31-10-30-16)19-26-5-6-27-19)21-28-9-14(36-21)20(35)33-22-29-8-12(24)18(32-22)23(2,3)4/h5-6,8-11H,7H2,1-4H3,(H,26,27)(H,29,32,33,35).

What are the key properties of N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 545.46 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(1H-imidazol-2-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158322282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).