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

C14H13FN2O3 — CID 63292695

IUPAC2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid
SMILESCc1cc(C)n(Cc2ccc(F)cc2C(=O)O)c(=O)n1
InChIInChI=1S/C14H13FN2O3/c1-8-5-9(2)17(14(20)16-8)7-10-3-4-11(15)6-12(10)13(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyVTLPKKQLUPSLHX-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.75
Rot. Bonds3

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

2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid (PubChem CID 63292695) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid
PubChem CID63292695
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid
SMILESCc1cc(C)n(Cc2ccc(F)cc2C(=O)O)c(=O)n1
InChIInChI=1S/C14H13FN2O3/c1-8-5-9(2)17(14(20)16-8)7-10-3-4-11(15)6-12(10)13(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyVTLPKKQLUPSLHX-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid (CID 63292695) is 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid is Cc1cc(C)n(Cc2ccc(F)cc2C(=O)O)c(=O)n1.
What is the InChIKey of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid?
The InChIKey is VTLPKKQLUPSLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-8-5-9(2)17(14(20)16-8)7-10-3-4-11(15)6-12(10)13(18)19/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid?
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-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-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 63292695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).