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

C9H11N7O4S — CID 63800127

IUPAC1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2NN)c1=O
InChIInChI=1S/C9H11N7O4S/c1-2-14-4-6(16(19)20)8(17)15(9(14)18)3-5-7(11-10)21-13-12-5/h4,11H,2-3,10H2,1H3
InChIKeyYJFOIAIOEZZSGU-UHFFFAOYSA-N
MW313.30 g/mol
LogP-0.88
Rot. Bonds5

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

1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63800127) has the molecular formula C9H11N7O4S and a molecular weight of 313.30 g/mol. Its IUPAC name is 1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
PubChem CID63800127
Molecular FormulaC9H11N7O4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2NN)c1=O
InChIInChI=1S/C9H11N7O4S/c1-2-14-4-6(16(19)20)8(17)15(9(14)18)3-5-7(11-10)21-13-12-5/h4,11H,2-3,10H2,1H3
InChIKeyYJFOIAIOEZZSGU-UHFFFAOYSA-N
XLogP-0.88
TPSA150.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.30
LogP ≤ 5-0.88
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione (CID 63800127) is 1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione is CCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2NN)c1=O.
What is the InChIKey of 1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is YJFOIAIOEZZSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O4S/c1-2-14-4-6(16(19)20)8(17)15(9(14)18)3-5-7(11-10)21-13-12-5/h4,11H,2-3,10H2,1H3.
What are the key properties of 1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 313.30 g/mol, XLogP of -0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63800127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).