6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine

C11H9FN4O2S — CID 35674725

IUPAC6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine
SMILESNc1ncnc(SCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9FN4O2S/c12-8-3-1-7(2-4-8)5-19-11-9(16(17)18)10(13)14-6-15-11/h1-4,6H,5H2,(H2,13,14,15)
InChIKeyWIFJSIIHUXHYLW-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.40
Rot. Bonds4

About 6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine

6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine (PubChem CID 35674725) has the molecular formula C11H9FN4O2S and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine
PubChem CID35674725
Molecular FormulaC11H9FN4O2S
Molecular Weight280.28 g/mol
Exact Mass280.04
IUPAC Name6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine
SMILESNc1ncnc(SCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9FN4O2S/c12-8-3-1-7(2-4-8)5-19-11-9(16(17)18)10(13)14-6-15-11/h1-4,6H,5H2,(H2,13,14,15)
InChIKeyWIFJSIIHUXHYLW-UHFFFAOYSA-N
XLogP2.40
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine (CID 35674725) is 6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine is Nc1ncnc(SCc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine?
The InChIKey is WIFJSIIHUXHYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2S/c12-8-3-1-7(2-4-8)5-19-11-9(16(17)18)10(13)14-6-15-11/h1-4,6H,5H2,(H2,13,14,15).
What are the key properties of 6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine?
6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine has a molecular weight of 280.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methylsulfanyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 35674725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).