N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide

C18H20BrF2N3O4 — CID 11554379

IUPACN-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide
SMILESCC(=O)NCCOc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C
InChIInChI=1S/C18H20BrF2N3O4/c1-10(2)24-17(26)15(19)16(23-18(24)27-7-6-22-11(3)25)28-9-12-4-5-13(20)8-14(12)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,25)
InChIKeyJNWNCXLSOFWTJC-UHFFFAOYSA-N
MW460.28 g/mol
LogP2.96
Rot. Bonds8

About N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide

N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide (PubChem CID 11554379) has the molecular formula C18H20BrF2N3O4 and a molecular weight of 460.28 g/mol. Its IUPAC name is N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide
PubChem CID11554379
Molecular FormulaC18H20BrF2N3O4
Molecular Weight460.28 g/mol
Exact Mass459.06
IUPAC NameN-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide
SMILESCC(=O)NCCOc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C
InChIInChI=1S/C18H20BrF2N3O4/c1-10(2)24-17(26)15(19)16(23-18(24)27-7-6-22-11(3)25)28-9-12-4-5-13(20)8-14(12)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,25)
InChIKeyJNWNCXLSOFWTJC-UHFFFAOYSA-N
XLogP2.96
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
CID 11496499
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one
CID 11496706
2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11512393
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxyacetamide
CID 11518786
N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide
CID 11526130
2-[(1-Acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11526183
4-[5-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide
CID 11531760
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one
CID 11532403
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one
CID 11532439
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
N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide
CID 11547368

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide?
The IUPAC name of N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide (CID 11554379) is N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide.
What is the SMILES notation for N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide?
The canonical SMILES for N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide is CC(=O)NCCOc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C.
What is the InChIKey of N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide?
The InChIKey is JNWNCXLSOFWTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF2N3O4/c1-10(2)24-17(26)15(19)16(23-18(24)27-7-6-22-11(3)25)28-9-12-4-5-13(20)8-14(12)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,25).
What are the key properties of N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide?
N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide has a molecular weight of 460.28 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide is sourced from PubChem (CID 11554379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).