5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one

C19H22BrF2N3O3 — CID 73041882

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(N2CCCC2CO)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C19H22BrF2N3O3/c1-11(2)25-18(27)16(20)17(23-19(25)24-7-3-4-14(24)9-26)28-10-12-5-6-13(21)8-15(12)22/h5-6,8,11,14,26H,3-4,7,9-10H2,1-2H3
InChIKeyNEHTZXSVGPLSOQ-UHFFFAOYSA-N
MW458.30 g/mol
LogP3.40
Rot. Bonds6

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one (PubChem CID 73041882) has the molecular formula C19H22BrF2N3O3 and a molecular weight of 458.30 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
PubChem CID73041882
Molecular FormulaC19H22BrF2N3O3
Molecular Weight458.30 g/mol
Exact Mass457.08
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(N2CCCC2CO)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C19H22BrF2N3O3/c1-11(2)25-18(27)16(20)17(23-19(25)24-7-3-4-14(24)9-26)28-10-12-5-6-13(21)8-15(12)22/h5-6,8,11,14,26H,3-4,7,9-10H2,1-2H3
InChIKeyNEHTZXSVGPLSOQ-UHFFFAOYSA-N
XLogP3.40
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one (CID 73041882) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(N2CCCC2CO)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is NEHTZXSVGPLSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF2N3O3/c1-11(2)25-18(27)16(20)17(23-19(25)24-7-3-4-14(24)9-26)28-10-12-5-6-13(21)8-15(12)22/h5-6,8,11,14,26H,3-4,7,9-10H2,1-2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 458.30 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 73041882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).