N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C24H27N7O3S — CID 129090824

About N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129090824) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129090824
• Molecular Formula: C24H27N7O3S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.19
• IUPAC Name: N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cnc(NC(=O)c2cnc(C(C)NC(=O)c3cc(C#CCCO)ncn3)s2)nc1C(C)(C)C
• InChI: InChI=1S/C24H27N7O3S/c1-14-11-26-23(30-19(14)24(3,4)5)31-21(34)18-12-25-22(35-18)15(2)29-20(33)17-10-16(27-13-28-17)8-6-7-9-32/h10-13,15,32H,7,9H2,1-5H3,(H,29,33)(H,26,30,31,34)
• InChIKey: IBULYAQGKFPHJP-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 142.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129090824) is N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is Cc1cnc(NC(=O)c2cnc(C(C)NC(=O)c3cc(C#CCCO)ncn3)s2)nc1C(C)(C)C.

What is the InChIKey of N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is IBULYAQGKFPHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-14-11-26-23(30-19(14)24(3,4)5)31-21(34)18-12-25-22(35-18)15(2)29-20(33)17-10-16(27-13-28-17)8-6-7-9-32/h10-13,15,32H,7,9H2,1-5H3,(H,29,33)(H,26,30,31,34).

What are the key properties of N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129090824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).