5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid

C14H14N2O2S — CID 62086517

IUPAC5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Sc2ccccc2)c(C(=O)O)n1
InChIInChI=1S/C14H14N2O2S/c1-9(2)13-15-8-11(12(16-13)14(17)18)19-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18)
InChIKeyHPBXSECKFMAAGS-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.45
Rot. Bonds4

About 5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid

5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62086517) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62086517
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Sc2ccccc2)c(C(=O)O)n1
InChIInChI=1S/C14H14N2O2S/c1-9(2)13-15-8-11(12(16-13)14(17)18)19-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18)
InChIKeyHPBXSECKFMAAGS-UHFFFAOYSA-N
XLogP3.45
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62086517) is 5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(Sc2ccccc2)c(C(=O)O)n1.
What is the InChIKey of 5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is HPBXSECKFMAAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9(2)13-15-8-11(12(16-13)14(17)18)19-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18).
What are the key properties of 5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 274.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62086517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).