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

C9H10N6O4S — CID 63799266

IUPAC3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2N)c1=O
InChIInChI=1S/C9H10N6O4S/c1-2-13-4-6(15(18)19)8(16)14(9(13)17)3-5-7(10)20-12-11-5/h4H,2-3,10H2,1H3
InChIKeyOGSYKZONDKADIK-UHFFFAOYSA-N
MW298.28 g/mol
LogP-0.58
Rot. Bonds4

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

3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione (PubChem CID 63799266) has the molecular formula C9H10N6O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
PubChem CID63799266
Molecular FormulaC9H10N6O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2N)c1=O
InChIInChI=1S/C9H10N6O4S/c1-2-13-4-6(15(18)19)8(16)14(9(13)17)3-5-7(10)20-12-11-5/h4H,2-3,10H2,1H3
InChIKeyOGSYKZONDKADIK-UHFFFAOYSA-N
XLogP-0.58
TPSA138.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione (CID 63799266) is 3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione is CCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2N)c1=O.
What is the InChIKey of 3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is OGSYKZONDKADIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O4S/c1-2-13-4-6(15(18)19)8(16)14(9(13)17)3-5-7(10)20-12-11-5/h4H,2-3,10H2,1H3.
What are the key properties of 3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 298.28 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63799266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).