2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid

C13H11FN2O2S — CID 66083453

IUPAC2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(CSc2ccccc2F)n1
InChIInChI=1S/C13H11FN2O2S/c1-8-6-10(13(17)18)16-12(15-8)7-19-11-5-3-2-4-9(11)14/h2-6H,7H2,1H3,(H,17,18)
InChIKeyKDFHSRXCRQZLBN-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.91
Rot. Bonds4

About 2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid

2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 66083453) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID66083453
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(CSc2ccccc2F)n1
InChIInChI=1S/C13H11FN2O2S/c1-8-6-10(13(17)18)16-12(15-8)7-19-11-5-3-2-4-9(11)14/h2-6H,7H2,1H3,(H,17,18)
InChIKeyKDFHSRXCRQZLBN-UHFFFAOYSA-N
XLogP2.91
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid (CID 66083453) is 2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(CSc2ccccc2F)n1.
What is the InChIKey of 2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is KDFHSRXCRQZLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-8-6-10(13(17)18)16-12(15-8)7-19-11-5-3-2-4-9(11)14/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid?
2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 66083453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).