2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid

C17H12N2O2S — CID 1474598

IUPAC2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1Sc1ccccc1
InChIInChI=1S/C17H12N2O2S/c20-17(21)14-11-18-15(12-7-3-1-4-8-12)19-16(14)22-13-9-5-2-6-10-13/h1-11H,(H,20,21)
InChIKeyVMNWBZBIDVMIPG-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.99
Rot. Bonds4

About 2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid

2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 1474598) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid
PubChem CID1474598
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1Sc1ccccc1
InChIInChI=1S/C17H12N2O2S/c20-17(21)14-11-18-15(12-7-3-1-4-8-12)19-16(14)22-13-9-5-2-6-10-13/h1-11H,(H,20,21)
InChIKeyVMNWBZBIDVMIPG-UHFFFAOYSA-N
XLogP3.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid (CID 1474598) is 2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccccc1.
What is the InChIKey of 2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is VMNWBZBIDVMIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c20-17(21)14-11-18-15(12-7-3-1-4-8-12)19-16(14)22-13-9-5-2-6-10-13/h1-11H,(H,20,21).
What are the key properties of 2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid?
2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-phenylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 1474598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).