5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione

C9H6FN3O4S — CID 162718174

IUPAC5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(F)c(=O)n1Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H6FN3O4S/c10-6-3-11-9(15)12(8(6)14)4-5-1-2-7(18-5)13(16)17/h1-3H,4H2,(H,11,15)
InChIKeyPYKYLSMHUFOQLM-UHFFFAOYSA-N
MW271.23 g/mol
LogP0.69
Rot. Bonds3

About 5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione

5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 162718174) has the molecular formula C9H6FN3O4S and a molecular weight of 271.23 g/mol. Its IUPAC name is 5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID162718174
Molecular FormulaC9H6FN3O4S
Molecular Weight271.23 g/mol
Exact Mass271.01
IUPAC Name5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(F)c(=O)n1Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H6FN3O4S/c10-6-3-11-9(15)12(8(6)14)4-5-1-2-7(18-5)13(16)17/h1-3H,4H2,(H,11,15)
InChIKeyPYKYLSMHUFOQLM-UHFFFAOYSA-N
XLogP0.69
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 50.69
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 5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione (CID 162718174) is 5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(F)c(=O)n1Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is PYKYLSMHUFOQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O4S/c10-6-3-11-9(15)12(8(6)14)4-5-1-2-7(18-5)13(16)17/h1-3H,4H2,(H,11,15).
What are the key properties of 5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione?
5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 271.23 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(5-nitrothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 162718174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).