methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate

C13H11FN2O4 — CID 58844109

IUPACmethyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)[nH]cc(F)c2=O)cc1
InChIInChI=1S/C13H11FN2O4/c1-20-12(18)9-4-2-8(3-5-9)7-16-11(17)10(14)6-15-13(16)19/h2-6H,7H2,1H3,(H,15,19)
InChIKeyPXQCRDZKSWGUMX-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.51
Rot. Bonds3

About methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate

methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate (PubChem CID 58844109) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate
PubChem CID58844109
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Namemethyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)[nH]cc(F)c2=O)cc1
InChIInChI=1S/C13H11FN2O4/c1-20-12(18)9-4-2-8(3-5-9)7-16-11(17)10(14)6-15-13(16)19/h2-6H,7H2,1H3,(H,15,19)
InChIKeyPXQCRDZKSWGUMX-UHFFFAOYSA-N
XLogP0.51
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
Methyl 4-[[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 4792670
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
CID 2622544
1-Phthalidyl-5-fluorouracil
CID 128467
Uracil, 5-fluoro-3-phthalidyl-
CID 3067786
Methyl 4-[(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl]benzoate
CID 262072
2-[5-cyano-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]ethyl 4-methylbenzenecarboxylate
CID 1483604
methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate
CID 164621648
Methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
CID 2111186
Methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate
CID 47131795
Methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate
CID 11328960
1-(6-Benzoyloxyhexyl)uracil
CID 11602125

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate (CID 58844109) is methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate is COC(=O)c1ccc(Cn2c(=O)[nH]cc(F)c2=O)cc1.
What is the InChIKey of methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate?
The InChIKey is PXQCRDZKSWGUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c1-20-12(18)9-4-2-8(3-5-9)7-16-11(17)10(14)6-15-13(16)19/h2-6H,7H2,1H3,(H,15,19).
What are the key properties of methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate?
methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate has a molecular weight of 278.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzoate is sourced from PubChem (CID 58844109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).