1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione

C12H10BrFN2O3 — CID 3050978

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2cc(F)c(=O)[nH]c2=O)cc1Br
InChIInChI=1S/C12H10BrFN2O3/c1-19-10-3-2-7(4-8(10)13)5-16-6-9(14)11(17)15-12(16)18/h2-4,6H,5H2,1H3,(H,15,17,18)
InChIKeyNEHWINBFHWBREY-UHFFFAOYSA-N
MW329.13 g/mol
LogP1.50
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione

1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 3050978) has the molecular formula C12H10BrFN2O3 and a molecular weight of 329.13 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
PubChem CID3050978
Molecular FormulaC12H10BrFN2O3
Molecular Weight329.13 g/mol
Exact Mass327.99
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2cc(F)c(=O)[nH]c2=O)cc1Br
InChIInChI=1S/C12H10BrFN2O3/c1-19-10-3-2-7(4-8(10)13)5-16-6-9(14)11(17)15-12(16)18/h2-4,6H,5H2,1H3,(H,15,17,18)
InChIKeyNEHWINBFHWBREY-UHFFFAOYSA-N
XLogP1.50
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 115557364
5-fluoro-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 3069741
1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79785357
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[(3-bromo-4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 60673927
3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid
CID 63556801
1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
CID 81337621
1-benzyl-5-fluoropyrimidine-2,4-dione;silver
CID 88760858
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
1-[(3-bromo-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811610
1-[(2-chloro-4-pyridinyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 55219093
4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106698855

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione (CID 3050978) is 1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione is COc1ccc(Cn2cc(F)c(=O)[nH]c2=O)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is NEHWINBFHWBREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3/c1-19-10-3-2-7(4-8(10)13)5-16-6-9(14)11(17)15-12(16)18/h2-4,6H,5H2,1H3,(H,15,17,18).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione?
1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 329.13 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 3050978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).