3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid

C13H11FN2O5 — CID 63556801

IUPAC3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C13H11FN2O5/c1-21-10-3-2-7(12(18)19)4-8(10)5-16-6-9(14)11(17)15-13(16)20/h2-4,6H,5H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyDRONKBJZHZCZSH-UHFFFAOYSA-N
MW294.24 g/mol
LogP0.43
Rot. Bonds4

About 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid

3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid (PubChem CID 63556801) has the molecular formula C13H11FN2O5 and a molecular weight of 294.24 g/mol. Its IUPAC name is 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid
PubChem CID63556801
Molecular FormulaC13H11FN2O5
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C13H11FN2O5/c1-21-10-3-2-7(12(18)19)4-8(10)5-16-6-9(14)11(17)15-13(16)20/h2-4,6H,5H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyDRONKBJZHZCZSH-UHFFFAOYSA-N
XLogP0.43
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate
CID 102766211
4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 62024053
1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 3050978
2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid
CID 115461186
4-methoxy-3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 63206349
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62023502
5-fluoro-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 3069741
1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione
CID 66423554
1-[(5-bromo-2-methoxyphenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79784796
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid
CID 66328535
5-fluoro-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734863

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid (CID 63556801) is 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1Cn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid?
The InChIKey is DRONKBJZHZCZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O5/c1-21-10-3-2-7(12(18)19)4-8(10)5-16-6-9(14)11(17)15-13(16)20/h2-4,6H,5H2,1H3,(H,18,19)(H,15,17,20).
What are the key properties of 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid?
3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid has a molecular weight of 294.24 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid is sourced from PubChem (CID 63556801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).