4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid

C14H13FN2O5 — CID 154574990

IUPAC4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid
SMILESCOc1cc(=O)n(C)c(=O)n1Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H13FN2O5/c1-16-11(18)6-12(22-2)17(14(16)21)7-8-5-9(15)3-4-10(8)13(19)20/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyZLJAZJMBFAQESO-UHFFFAOYSA-N
MW308.27 g/mol
LogP0.44
Rot. Bonds4

About 4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid

4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid (PubChem CID 154574990) has the molecular formula C14H13FN2O5 and a molecular weight of 308.27 g/mol. Its IUPAC name is 4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid
PubChem CID154574990
Molecular FormulaC14H13FN2O5
Molecular Weight308.27 g/mol
Exact Mass308.08
IUPAC Name4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid
SMILESCOc1cc(=O)n(C)c(=O)n1Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H13FN2O5/c1-16-11(18)6-12(22-2)17(14(16)21)7-8-5-9(15)3-4-10(8)13(19)20/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyZLJAZJMBFAQESO-UHFFFAOYSA-N
XLogP0.44
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid
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2-ethyl-4-fluorobenzoic acid
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4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114014668
1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylbenzimidazol-2-one
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4-fluoro-2-[(2-methoxy-N-methylanilino)methyl]benzoic acid
CID 107907694
4-fluoro-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107907966
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid
CID 107907939
1-[(2,4-difluorophenyl)methyl]-3-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-dione
CID 4075506
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907543
4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 104651148

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid (CID 154574990) is 4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid is COc1cc(=O)n(C)c(=O)n1Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid?
The InChIKey is ZLJAZJMBFAQESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5/c1-16-11(18)6-12(22-2)17(14(16)21)7-8-5-9(15)3-4-10(8)13(19)20/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid?
4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid has a molecular weight of 308.27 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 154574990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).