2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid

C14H14FN3O4S — CID 53214727

IUPAC2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)O)cn1
InChIInChI=1S/C14H14FN3O4S/c1-23(21,22)18(8-10-2-4-12(15)5-3-10)9-13-16-6-11(7-17-13)14(19)20/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeySINKLFLDNNFSAH-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.28
Rot. Bonds6

About 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid

2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 53214727) has the molecular formula C14H14FN3O4S and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID53214727
Molecular FormulaC14H14FN3O4S
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC Name2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)O)cn1
InChIInChI=1S/C14H14FN3O4S/c1-23(21,22)18(8-10-2-4-12(15)5-3-10)9-13-16-6-11(7-17-13)14(19)20/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeySINKLFLDNNFSAH-UHFFFAOYSA-N
XLogP1.28
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid (CID 53214727) is 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid is CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)O)cn1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is SINKLFLDNNFSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S/c1-23(21,22)18(8-10-2-4-12(15)5-3-10)9-13-16-6-11(7-17-13)14(19)20/h2-7H,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid?
2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).