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

C21H25ClN8O2S — CID 160886255

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

2-[4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 160886255) has the molecular formula C21H25ClN8O2S and a molecular weight of 489.01 g/mol. Its IUPAC name is 2-[4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide
• PubChem CID: 160886255
• Molecular Formula: C21H25ClN8O2S
• Molecular Weight: 489.01 g/mol
• Exact Mass: 488.15
• IUPAC Name: 2-[4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1ncnc(N)c1CN)c1ncc(C(=O)Nc2ncc(Cl)c(C(C)(C)C)n2)s1
• InChI: InChI=1S/C21H25ClN8O2S/c1-10(5-13(31)15-11(6-23)17(24)28-9-27-15)19-25-8-14(33-19)18(32)30-20-26-7-12(22)16(29-20)21(2,3)4/h7-10H,5-6,23H2,1-4H3,(H2,24,27,28)(H,26,29,30,32)
• InChIKey: UDLFDPIJHJJGRF-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 162.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.01
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide (CID 160886255) is 2-[4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide is CC(CC(=O)c1ncnc(N)c1CN)c1ncc(C(=O)Nc2ncc(Cl)c(C(C)(C)C)n2)s1.

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

The InChIKey is UDLFDPIJHJJGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN8O2S/c1-10(5-13(31)15-11(6-23)17(24)28-9-27-15)19-25-8-14(33-19)18(32)30-20-26-7-12(22)16(29-20)21(2,3)4/h7-10H,5-6,23H2,1-4H3,(H2,24,27,28)(H,26,29,30,32).

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

2-[4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 489.01 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(4-tert-butyl-5-chloropyrimidin-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 160886255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).