ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate

C20H24BrF2N3O4 — CID 69352238

IUPACethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C
InChIInChI=1S/C20H24BrF2N3O4/c1-4-29-16(27)6-5-9-24-20-25-18(17(21)19(28)26(20)12(2)3)30-11-13-7-8-14(22)10-15(13)23/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,24,25)
InChIKeyAWUGWSCEIXWXMD-UHFFFAOYSA-N
MW488.33 g/mol
LogP4.20
Rot. Bonds10

About ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate

ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate (PubChem CID 69352238) has the molecular formula C20H24BrF2N3O4 and a molecular weight of 488.33 g/mol. Its IUPAC name is ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate
PubChem CID69352238
Molecular FormulaC20H24BrF2N3O4
Molecular Weight488.33 g/mol
Exact Mass487.09
IUPAC Nameethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C
InChIInChI=1S/C20H24BrF2N3O4/c1-4-29-16(27)6-5-9-24-20-25-18(17(21)19(28)26(20)12(2)3)30-11-13-7-8-14(22)10-15(13)23/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,24,25)
InChIKeyAWUGWSCEIXWXMD-UHFFFAOYSA-N
XLogP4.20
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide
CID 11547767
(2R)-2-amino-2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanamide
CID 69353223
2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 69364547
2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]acetamide
CID 143212794
tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 69352894
5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 69352822
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-morpholin-4-yl-3-propan-2-ylpyrimidin-4-one
CID 69367641
methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate
CID 90941559
2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 87799695
5-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylpyrimidine-2-carboxamide
CID 21089627
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
CID 73041882
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbut-2-enamide
CID 21089101

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate (CID 69352238) is ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate is CCOC(=O)CCCNc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C.
What is the InChIKey of ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate?
The InChIKey is AWUGWSCEIXWXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrF2N3O4/c1-4-29-16(27)6-5-9-24-20-25-18(17(21)19(28)26(20)12(2)3)30-11-13-7-8-14(22)10-15(13)23/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,24,25).
What are the key properties of ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate?
ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate has a molecular weight of 488.33 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate is sourced from PubChem (CID 69352238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).