6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine

C11H8F2N4O2S — CID 38740944

IUPAC6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Sc2cc(F)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C11H8F2N4O2S/c1-14-10-9(17(18)19)11(16-5-15-10)20-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H,14,15,16)
InChIKeyJNYGKEGMSRINIP-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.86
Rot. Bonds4

About 6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine

6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 38740944) has the molecular formula C11H8F2N4O2S and a molecular weight of 298.27 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
PubChem CID38740944
Molecular FormulaC11H8F2N4O2S
Molecular Weight298.27 g/mol
Exact Mass298.03
IUPAC Name6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Sc2cc(F)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C11H8F2N4O2S/c1-14-10-9(17(18)19)11(16-5-15-10)20-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H,14,15,16)
InChIKeyJNYGKEGMSRINIP-UHFFFAOYSA-N
XLogP2.86
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.86
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-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine (CID 38740944) is 6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine is CNc1ncnc(Sc2cc(F)ccc2F)c1[N+](=O)[O-].
What is the InChIKey of 6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is JNYGKEGMSRINIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4O2S/c1-14-10-9(17(18)19)11(16-5-15-10)20-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H,14,15,16).
What are the key properties of 6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine?
6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 298.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 38740944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).