2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

C13H12FN3O5S — CID 136743719

IUPAC2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C13H12FN3O5S/c1-7-10(6-11(18)19)12(20)16-13(15-7)17-23(21,22)9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyRUTXFUAWXOETJD-UHFFFAOYSA-N
MW341.32 g/mol
LogP0.65
Rot. Bonds5

About 2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136743719) has the molecular formula C13H12FN3O5S and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID136743719
Molecular FormulaC13H12FN3O5S
Molecular Weight341.32 g/mol
Exact Mass341.05
IUPAC Name2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C13H12FN3O5S/c1-7-10(6-11(18)19)12(20)16-13(15-7)17-23(21,22)9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyRUTXFUAWXOETJD-UHFFFAOYSA-N
XLogP0.65
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 136743719) is 2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is Cc1nc(NS(=O)(=O)c2ccc(F)cc2)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is RUTXFUAWXOETJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O5S/c1-7-10(6-11(18)19)12(20)16-13(15-7)17-23(21,22)9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 341.32 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136743719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).