5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one

C20H26BrF2N3O2 — CID 11705223

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(NCCC(C)(C)C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H26BrF2N3O2/c1-12(2)26-18(27)16(21)17(25-19(26)24-9-8-20(3,4)5)28-11-13-6-7-14(22)10-15(13)23/h6-7,10,12H,8-9,11H2,1-5H3,(H,24,25)
InChIKeyQVSLVCNMIQIJSL-UHFFFAOYSA-N
MW458.35 g/mol
LogP5.29
Rot. Bonds7

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one (PubChem CID 11705223) has the molecular formula C20H26BrF2N3O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one
PubChem CID11705223
Molecular FormulaC20H26BrF2N3O2
Molecular Weight458.35 g/mol
Exact Mass457.12
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(NCCC(C)(C)C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H26BrF2N3O2/c1-12(2)26-18(27)16(21)17(25-19(26)24-9-8-20(3,4)5)28-11-13-6-7-14(22)10-15(13)23/h6-7,10,12H,8-9,11H2,1-5H3,(H,24,25)
InChIKeyQVSLVCNMIQIJSL-UHFFFAOYSA-N
XLogP5.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one (CID 11705223) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(NCCC(C)(C)C)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one?
The InChIKey is QVSLVCNMIQIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrF2N3O2/c1-12(2)26-18(27)16(21)17(25-19(26)24-9-8-20(3,4)5)28-11-13-6-7-14(22)10-15(13)23/h6-7,10,12H,8-9,11H2,1-5H3,(H,24,25).
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one has a molecular weight of 458.35 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(3,3-dimethylbutylamino)-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 11705223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).