4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine

C5H8N4O4S — CID 23278133

IUPAC4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine
SMILESCS(=O)(=O)C1(N)N=CNC=C1[N+](=O)[O-]
InChIInChI=1S/C5H8N4O4S/c1-14(12,13)5(6)4(9(10)11)2-7-3-8-5/h2-3H,6H2,1H3,(H,7,8)
InChIKeyGWRIXLVRGAIBAZ-UHFFFAOYSA-N
MW220.21 g/mol
LogP-1.61
Rot. Bonds2

About 4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine

4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine (PubChem CID 23278133) has the molecular formula C5H8N4O4S and a molecular weight of 220.21 g/mol. Its IUPAC name is 4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine.

Molecular Properties

Compound Name4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine
PubChem CID23278133
Molecular FormulaC5H8N4O4S
Molecular Weight220.21 g/mol
Exact Mass220.03
IUPAC Name4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine
SMILESCS(=O)(=O)C1(N)N=CNC=C1[N+](=O)[O-]
InChIInChI=1S/C5H8N4O4S/c1-14(12,13)5(6)4(9(10)11)2-7-3-8-5/h2-3H,6H2,1H3,(H,7,8)
InChIKeyGWRIXLVRGAIBAZ-UHFFFAOYSA-N
XLogP-1.61
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine?
The IUPAC name of 4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine (CID 23278133) is 4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine.
What is the SMILES notation for 4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine?
The canonical SMILES for 4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine is CS(=O)(=O)C1(N)N=CNC=C1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine?
The InChIKey is GWRIXLVRGAIBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O4S/c1-14(12,13)5(6)4(9(10)11)2-7-3-8-5/h2-3H,6H2,1H3,(H,7,8).
What are the key properties of 4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine?
4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine has a molecular weight of 220.21 g/mol, XLogP of -1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-5-nitro-1H-pyrimidin-4-amine is sourced from PubChem (CID 23278133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).