N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide

C21H27BrF2N4O4 — CID 11533667

About N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide

N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide (PubChem CID 11533667) has the molecular formula C21H27BrF2N4O4 and a molecular weight of 517.37 g/mol. Its IUPAC name is N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide
• PubChem CID: 11533667
• Molecular Formula: C21H27BrF2N4O4
• Molecular Weight: 517.37 g/mol
• Exact Mass: 516.12
• IUPAC Name: N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide
• SMILES: CC(C)n1c(NCCCNC(=O)C(C)(C)O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
• InChI: InChI=1S/C21H27BrF2N4O4/c1-12(2)28-18(29)16(22)17(32-11-13-6-7-14(23)10-15(13)24)27-20(28)26-9-5-8-25-19(30)21(3,4)31/h6-7,10,12,31H,5,8-9,11H2,1-4H3,(H,25,30)(H,26,27)
• InChIKey: UEJKJMYZYNSSCL-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.37
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide (CID 11533667) is N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide?

The canonical SMILES for N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide is CC(C)n1c(NCCCNC(=O)C(C)(C)O)nc(OCc2ccc(F)cc2F)c(Br)c1=O.

What is the InChIKey of N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide?

The InChIKey is UEJKJMYZYNSSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrF2N4O4/c1-12(2)28-18(29)16(22)17(32-11-13-6-7-14(23)10-15(13)24)27-20(28)26-9-5-8-25-19(30)21(3,4)31/h6-7,10,12,31H,5,8-9,11H2,1-4H3,(H,25,30)(H,26,27).

What are the key properties of N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide?

N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 517.37 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 11533667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).