4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid

C12H8BrFN2O4 — CID 106698855

IUPAC4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1F
InChIInChI=1S/C12H8BrFN2O4/c13-8-5-16(12(20)15-10(8)17)4-6-1-2-7(11(18)19)9(14)3-6/h1-3,5H,4H2,(H,18,19)(H,15,17,20)
InChIKeyLCTHNUAVYTUOIK-UHFFFAOYSA-N
MW343.11 g/mol
LogP1.18
Rot. Bonds3

About 4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid

4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid (PubChem CID 106698855) has the molecular formula C12H8BrFN2O4 and a molecular weight of 343.11 g/mol. Its IUPAC name is 4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
PubChem CID106698855
Molecular FormulaC12H8BrFN2O4
Molecular Weight343.11 g/mol
Exact Mass341.97
IUPAC Name4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1F
InChIInChI=1S/C12H8BrFN2O4/c13-8-5-16(12(20)15-10(8)17)4-6-1-2-7(11(18)19)9(14)3-6/h1-3,5H,4H2,(H,18,19)(H,15,17,20)
InChIKeyLCTHNUAVYTUOIK-UHFFFAOYSA-N
XLogP1.18
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1-[(3,4-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 55237113
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid
CID 106698935
1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 115557364
1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79785357
5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 63778005
5-bromo-1-[(2,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 63777458
3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
CID 63777633
5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 143916985
1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 3050978
1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid
CID 79014884
5-amino-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 82918396
1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
CID 81337621

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid (CID 106698855) is 4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1F.
What is the InChIKey of 4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is LCTHNUAVYTUOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O4/c13-8-5-16(12(20)15-10(8)17)4-6-1-2-7(11(18)19)9(14)3-6/h1-3,5H,4H2,(H,18,19)(H,15,17,20).
What are the key properties of 4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid?
4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 343.11 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).