5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid

C14H13FN2O3 — CID 107880943

IUPAC5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
SMILESCc1cc(C)n(Cc2ccc(F)c(C(=O)O)c2)c(=O)n1
InChIInChI=1S/C14H13FN2O3/c1-8-5-9(2)17(14(20)16-8)7-10-3-4-12(15)11(6-10)13(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyZORPSERHSWEATA-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.75
Rot. Bonds3

About 5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid

5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid (PubChem CID 107880943) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
PubChem CID107880943
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
SMILESCc1cc(C)n(Cc2ccc(F)c(C(=O)O)c2)c(=O)n1
InChIInChI=1S/C14H13FN2O3/c1-8-5-9(2)17(14(20)16-8)7-10-3-4-12(15)11(6-10)13(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyZORPSERHSWEATA-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 54971038
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid
CID 63292695
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477593
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114012243
4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485598
3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908378
1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82918916
1-[[3-(aminomethyl)phenyl]methyl]-4,6-dimethylpyrimidin-2-one
CID 16782206
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880972
2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 107880974
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid (CID 107880943) is 5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid is Cc1cc(C)n(Cc2ccc(F)c(C(=O)O)c2)c(=O)n1.
What is the InChIKey of 5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is ZORPSERHSWEATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-8-5-9(2)17(14(20)16-8)7-10-3-4-12(15)11(6-10)13(18)19/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid?
5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 276.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107880943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).