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

C8H9N7O4S — CID 63799780

IUPAC3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2NN)c1=O
InChIInChI=1S/C8H9N7O4S/c1-13-3-5(15(18)19)7(16)14(8(13)17)2-4-6(10-9)20-12-11-4/h3,10H,2,9H2,1H3
InChIKeyFYGDSGIMZXFRJP-UHFFFAOYSA-N
MW299.27 g/mol
LogP-1.36
Rot. Bonds4

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

3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 63799780) has the molecular formula C8H9N7O4S and a molecular weight of 299.27 g/mol. Its IUPAC name is 3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID63799780
Molecular FormulaC8H9N7O4S
Molecular Weight299.27 g/mol
Exact Mass299.04
IUPAC Name3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2NN)c1=O
InChIInChI=1S/C8H9N7O4S/c1-13-3-5(15(18)19)7(16)14(8(13)17)2-4-6(10-9)20-12-11-4/h3,10H,2,9H2,1H3
InChIKeyFYGDSGIMZXFRJP-UHFFFAOYSA-N
XLogP-1.36
TPSA150.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.27
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(Methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 55239379
1-[(5-Hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 55239568
1-[(5-Hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one
CID 62245985
1-[(5-Hydrazinylthiadiazol-4-yl)methyl]pyrimidine-2,4-dione
CID 62246914
1-Methyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 63798916
1-[[5-(Ethylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 63799091
1-[(5-Aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 63799263
3-[(5-Aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63799266
1-Ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 63799267
3-[(5-Aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799441
5-Nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 63799609
3-[[5-(Ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 63799949

Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione (CID 63799780) is 3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione is Cn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2NN)c1=O.
What is the InChIKey of 3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is FYGDSGIMZXFRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N7O4S/c1-13-3-5(15(18)19)7(16)14(8(13)17)2-4-6(10-9)20-12-11-4/h3,10H,2,9H2,1H3.
What are the key properties of 3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 299.27 g/mol, XLogP of -1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63799780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).