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

C14H13FN2O3 — CID 107908250

IUPAC2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid
SMILESCc1cc(=O)n(Cc2cc(F)ccc2C(=O)O)c(C)n1
InChIInChI=1S/C14H13FN2O3/c1-8-5-13(18)17(9(2)16-8)7-10-6-11(15)3-4-12(10)14(19)20/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyCECLZOSRNMRGAT-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.75
Rot. Bonds3

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

2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid (PubChem CID 107908250) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid
PubChem CID107908250
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid
SMILESCc1cc(=O)n(Cc2cc(F)ccc2C(=O)O)c(C)n1
InChIInChI=1S/C14H13FN2O3/c1-8-5-13(18)17(9(2)16-8)7-10-6-11(15)3-4-12(10)14(19)20/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyCECLZOSRNMRGAT-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

4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114014668
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid
CID 63292695
4-fluoro-2-[(6-methoxy-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid
CID 154574990
[2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid
CID 63770082
2-ethyl-4-fluorobenzoic acid
CID 22101376
4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481389
4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 104651148
3-[2-(2-fluorophenyl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
CID 63768337
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
3-[(5-fluoro-2-methoxyphenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid
CID 95482065
4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid
CID 107908248
3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 112646342

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid (CID 107908250) is 2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid is Cc1cc(=O)n(Cc2cc(F)ccc2C(=O)O)c(C)n1.
What is the InChIKey of 2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid?
The InChIKey is CECLZOSRNMRGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-8-5-13(18)17(9(2)16-8)7-10-6-11(15)3-4-12(10)14(19)20/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid?
2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-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 2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107908250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).