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

C20H25ClF2N4O4 — CID 11597770

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

N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxy-2-methylpropanamide (PubChem CID 11597770) has the molecular formula C20H25ClF2N4O4 and a molecular weight of 458.89 g/mol. Its IUPAC name is N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxy-2-methylpropanamide
• PubChem CID: 11597770
• Molecular Formula: C20H25ClF2N4O4
• Molecular Weight: 458.89 g/mol
• Exact Mass: 458.15
• IUPAC Name: N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxy-2-methylpropanamide
• SMILES: CC(C)n1c(NCCNC(=O)C(C)(C)O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
• InChI: InChI=1S/C20H25ClF2N4O4/c1-11(2)27-17(28)15(21)16(31-10-12-5-6-13(22)9-14(12)23)26-19(27)25-8-7-24-18(29)20(3,4)30/h5-6,9,11,30H,7-8,10H2,1-4H3,(H,24,29)(H,25,26)
• InChIKey: SLAHTTLBYXYYQH-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.89
LogP ≤ 5	2.63
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-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxy-2-methylpropanamide (CID 11597770) is N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxy-2-methylpropanamide.

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

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

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

The InChIKey is SLAHTTLBYXYYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N4O4/c1-11(2)27-17(28)15(21)16(31-10-12-5-6-13(22)9-14(12)23)26-19(27)25-8-7-24-18(29)20(3,4)30/h5-6,9,11,30H,7-8,10H2,1-4H3,(H,24,29)(H,25,26).

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

N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 458.89 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 11597770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).