3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione

C8H6ClN5O4S — CID 63800469

IUPAC3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2Cl)c1=O
InChIInChI=1S/C8H6ClN5O4S/c1-12-3-5(14(17)18)7(15)13(8(12)16)2-4-6(9)19-11-10-4/h3H,2H2,1H3
InChIKeyQITBIEFVMIBUEG-UHFFFAOYSA-N
MW303.69 g/mol
LogP0.01
Rot. Bonds3

About 3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione

3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 63800469) has the molecular formula C8H6ClN5O4S and a molecular weight of 303.69 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID63800469
Molecular FormulaC8H6ClN5O4S
Molecular Weight303.69 g/mol
Exact Mass302.98
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2Cl)c1=O
InChIInChI=1S/C8H6ClN5O4S/c1-12-3-5(14(17)18)7(15)13(8(12)16)2-4-6(9)19-11-10-4/h3H,2H2,1H3
InChIKeyQITBIEFVMIBUEG-UHFFFAOYSA-N
XLogP0.01
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.69
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

3-[(5-Chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63798888
3-[(5-Aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63799266
3-[(5-Aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799441
3-[(5-Chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799941
3-[(5-Aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 63799950
3-[(5-Chlorothiadiazol-4-yl)methyl]-1-methylpyrimidine-2,4-dione
CID 63800337
3-[(5-Chlorothiadiazol-4-yl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63800500
3-[(5-Chlorothiadiazol-4-yl)methyl]-1-propylpyrimidine-2,4-dione
CID 63800661
1-[(5-Chlorothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 63801162

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione (CID 63800469) is 3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione is Cn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2Cl)c1=O.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is QITBIEFVMIBUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O4S/c1-12-3-5(14(17)18)7(15)13(8(12)16)2-4-6(9)19-11-10-4/h3H,2H2,1H3.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 303.69 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63800469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).