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

C7H6N6O4S — CID 63799263

IUPAC1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESNc1snnc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C7H6N6O4S/c8-5-3(10-11-18-5)1-12-2-4(13(16)17)6(14)9-7(12)15/h2H,1,8H2,(H,9,14,15)
InChIKeySKPMHMZKGUAZDE-UHFFFAOYSA-N
MW270.23 g/mol
LogP-1.07
Rot. Bonds3

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

1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63799263) has the molecular formula C7H6N6O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is 1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
PubChem CID63799263
Molecular FormulaC7H6N6O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESNc1snnc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C7H6N6O4S/c8-5-3(10-11-18-5)1-12-2-4(13(16)17)6(14)9-7(12)15/h2H,1,8H2,(H,9,14,15)
InChIKeySKPMHMZKGUAZDE-UHFFFAOYSA-N
XLogP-1.07
TPSA149.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione (CID 63799263) is 1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione is Nc1snnc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is SKPMHMZKGUAZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6O4S/c8-5-3(10-11-18-5)1-12-2-4(13(16)17)6(14)9-7(12)15/h2H,1,8H2,(H,9,14,15).
What are the key properties of 1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 270.23 g/mol, XLogP of -1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-aminothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63799263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).