5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide

C26H31N5O4 — CID 156561092

About 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide

5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 156561092) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 156561092
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
• SMILES: C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CNC(=O)c2cc(C(C)(C)C)on2)c(C)c1
• InChI: InChI=1S/C26H31N5O4/c1-7-23(32)31(6)10-11-34-21-15-27-16-29-24(21)18-8-9-19(17(2)12-18)14-28-25(33)20-13-22(35-30-20)26(3,4)5/h7-9,12-13,15-16H,1,10-11,14H2,2-6H3,(H,28,33)
• InChIKey: COPPLAFICFOQDO-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 110.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide (CID 156561092) is 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide is C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CNC(=O)c2cc(C(C)(C)C)on2)c(C)c1.

What is the InChIKey of 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is COPPLAFICFOQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-7-23(32)31(6)10-11-34-21-15-27-16-29-24(21)18-8-9-19(17(2)12-18)14-28-25(33)20-13-22(35-30-20)26(3,4)5/h7-9,12-13,15-16H,1,10-11,14H2,2-6H3,(H,28,33).

What are the key properties of 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?

5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 156561092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).