4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid

C16H17N3O2S2 — CID 46854437

IUPAC4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(NC2CC2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C16H17N3O2S2/c1-22-16-18-13(17-11-7-8-11)12(15(20)21)14(19-16)23-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyUXZKKCQLIWEHGV-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.76
Rot. Bonds7

About 4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid

4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 46854437) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID46854437
Molecular FormulaC16H17N3O2S2
Molecular Weight347.46 g/mol
Exact Mass347.08
IUPAC Name4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(NC2CC2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C16H17N3O2S2/c1-22-16-18-13(17-11-7-8-11)12(15(20)21)14(19-16)23-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyUXZKKCQLIWEHGV-UHFFFAOYSA-N
XLogP3.76
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 46854437) is 4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(NC2CC2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is UXZKKCQLIWEHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-22-16-18-13(17-11-7-8-11)12(15(20)21)14(19-16)23-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-(cyclopropylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).