5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one

C12H9BrF2N2O2 — CID 21089697

IUPAC5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1
InChIInChI=1S/C12H9BrF2N2O2/c1-6-16-11(18)10(13)12(17-6)19-5-7-2-3-8(14)4-9(7)15/h2-4H,5H2,1H3,(H,16,17,18)
InChIKeyVHWBSRZEDKWPQR-UHFFFAOYSA-N
MW331.12 g/mol
LogP2.70
Rot. Bonds3

About 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one

5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one (PubChem CID 21089697) has the molecular formula C12H9BrF2N2O2 and a molecular weight of 331.12 g/mol. Its IUPAC name is 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one
PubChem CID21089697
Molecular FormulaC12H9BrF2N2O2
Molecular Weight331.12 g/mol
Exact Mass329.98
IUPAC Name5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1
InChIInChI=1S/C12H9BrF2N2O2/c1-6-16-11(18)10(13)12(17-6)19-5-7-2-3-8(14)4-9(7)15/h2-4H,5H2,1H3,(H,16,17,18)
InChIKeyVHWBSRZEDKWPQR-UHFFFAOYSA-N
XLogP2.70
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide
CID 11554379
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
CID 21089100
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbut-2-enamide
CID 21089101
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one
CID 21089324
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 21089325
5-Bromo-3-(cyclopropylmethyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089620
2-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid
CID 21089631
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one
CID 21089690
6-[(2,4-Difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one
CID 21090033
Methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate
CID 21090225
4-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
CID 68675451

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one (CID 21089697) is 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is VHWBSRZEDKWPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O2/c1-6-16-11(18)10(13)12(17-6)19-5-7-2-3-8(14)4-9(7)15/h2-4H,5H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one?
5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 331.12 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 21089697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).