3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid

C14H13FN2O3 — CID 136770477

IUPAC3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid
SMILESCCc1nc(-c2cc(F)cc(C(=O)O)c2)c(C)c(=O)[nH]1
InChIInChI=1S/C14H13FN2O3/c1-3-11-16-12(7(2)13(18)17-11)8-4-9(14(19)20)6-10(15)5-8/h4-6H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyFFHHNZLEDIGAPQ-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.15
Rot. Bonds3

About 3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid

3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid (PubChem CID 136770477) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid
PubChem CID136770477
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid
SMILESCCc1nc(-c2cc(F)cc(C(=O)O)c2)c(C)c(=O)[nH]1
InChIInChI=1S/C14H13FN2O3/c1-3-11-16-12(7(2)13(18)17-11)8-4-9(14(19)20)6-10(15)5-8/h4-6H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyFFHHNZLEDIGAPQ-UHFFFAOYSA-N
XLogP2.15
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136691708
2-ethyl-4-(3-fluoro-4-methylphenyl)-5-methyl-1H-pyrimidin-6-one
CID 136769785
2-ethyl-4-(5-fluoro-1-benzofuran-2-yl)-5-methyl-1H-pyrimidin-6-one
CID 136770193
4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136692221
3-(1,4-diethylpyrazol-3-yl)-5-fluorobenzoic acid
CID 164527581
2-ethyl-5-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one
CID 136769566
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034
4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136980800
methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate
CID 136770482
3-(4-ethyl-3-pyridinyl)-5-fluorobenzoic acid
CID 164527790
4-(2,3-dimethylphenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136692473
3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid
CID 106522847

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid (CID 136770477) is 3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid is CCc1nc(-c2cc(F)cc(C(=O)O)c2)c(C)c(=O)[nH]1.
What is the InChIKey of 3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid?
The InChIKey is FFHHNZLEDIGAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-3-11-16-12(7(2)13(18)17-11)8-4-9(14(19)20)6-10(15)5-8/h4-6H,3H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid?
3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid has a molecular weight of 276.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 136770477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).