4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine

C12H13N3SSe — CID 122370963

IUPAC4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine
SMILESCSc1nc(N)nc(C)c1[Se]c1ccccc1
InChIInChI=1S/C12H13N3SSe/c1-8-10(11(16-2)15-12(13)14-8)17-9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,13,14,15)
InChIKeyXLNHFKHFMZRWSN-UHFFFAOYSA-N
MW310.28 g/mol
LogP0.74
Rot. Bonds3

About 4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine

4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine (PubChem CID 122370963) has the molecular formula C12H13N3SSe and a molecular weight of 310.28 g/mol. Its IUPAC name is 4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine
PubChem CID122370963
Molecular FormulaC12H13N3SSe
Molecular Weight310.28 g/mol
Exact Mass311.00
IUPAC Name4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine
SMILESCSc1nc(N)nc(C)c1[Se]c1ccccc1
InChIInChI=1S/C12H13N3SSe/c1-8-10(11(16-2)15-12(13)14-8)17-9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,13,14,15)
InChIKeyXLNHFKHFMZRWSN-UHFFFAOYSA-N
XLogP0.74
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine?
The IUPAC name of 4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine (CID 122370963) is 4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine is CSc1nc(N)nc(C)c1[Se]c1ccccc1.
What is the InChIKey of 4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine?
The InChIKey is XLNHFKHFMZRWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3SSe/c1-8-10(11(16-2)15-12(13)14-8)17-9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,13,14,15).
What are the key properties of 4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine?
4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine has a molecular weight of 310.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-methylsulfanyl-5-phenylselanylpyrimidin-2-amine is sourced from PubChem (CID 122370963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).