3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid

C14H12ClFN2O3 — CID 135969144

IUPAC3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(F)c(Cl)c2)[nH]c(=O)c1CCC(=O)O
InChIInChI=1S/C14H12ClFN2O3/c1-7-9(3-5-12(19)20)14(21)18-13(17-7)8-2-4-11(16)10(15)6-8/h2,4,6H,3,5H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyLRLIMIMKKQFWOY-UHFFFAOYSA-N
MW310.71 g/mol
LogP2.56
Rot. Bonds4

About 3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid

3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (PubChem CID 135969144) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
PubChem CID135969144
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(F)c(Cl)c2)[nH]c(=O)c1CCC(=O)O
InChIInChI=1S/C14H12ClFN2O3/c1-7-9(3-5-12(19)20)14(21)18-13(17-7)8-2-4-11(16)10(15)6-8/h2,4,6H,3,5H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyLRLIMIMKKQFWOY-UHFFFAOYSA-N
XLogP2.56
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (CID 135969144) is 3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is Cc1nc(-c2ccc(F)c(Cl)c2)[nH]c(=O)c1CCC(=O)O.
What is the InChIKey of 3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The InChIKey is LRLIMIMKKQFWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-7-9(3-5-12(19)20)14(21)18-13(17-7)8-2-4-11(16)10(15)6-8/h2,4,6H,3,5H2,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid has a molecular weight of 310.71 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 135969144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).