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

C8H8N6O4S — CID 63799950

IUPAC3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2N)c1=O
InChIInChI=1S/C8H8N6O4S/c1-12-3-5(14(17)18)7(15)13(8(12)16)2-4-6(9)19-11-10-4/h3H,2,9H2,1H3
InChIKeyBJWDUGJYGJDJHB-UHFFFAOYSA-N
MW284.26 g/mol
LogP-1.06
Rot. Bonds3

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

3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 63799950) has the molecular formula C8H8N6O4S and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID63799950
Molecular FormulaC8H8N6O4S
Molecular Weight284.26 g/mol
Exact Mass284.03
IUPAC Name3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2N)c1=O
InChIInChI=1S/C8H8N6O4S/c1-12-3-5(14(17)18)7(15)13(8(12)16)2-4-6(9)19-11-10-4/h3H,2,9H2,1H3
InChIKeyBJWDUGJYGJDJHB-UHFFFAOYSA-N
XLogP-1.06
TPSA138.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-1.06
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'}

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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
3-[(5-Chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63798888
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-Hydrazinylthiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 63799780
3-[(5-Chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799941

Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione (CID 63799950) is 3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione is Cn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2N)c1=O.
What is the InChIKey of 3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is BJWDUGJYGJDJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O4S/c1-12-3-5(14(17)18)7(15)13(8(12)16)2-4-6(9)19-11-10-4/h3H,2,9H2,1H3.
What are the key properties of 3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
3-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 284.26 g/mol, XLogP of -1.06, 3 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-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63799950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).