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

C9H8ClN5O4S — CID 63798888

IUPAC3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2Cl)c1=O
InChIInChI=1S/C9H8ClN5O4S/c1-2-13-4-6(15(18)19)8(16)14(9(13)17)3-5-7(10)20-12-11-5/h4H,2-3H2,1H3
InChIKeyQXDTUJIMWMKCSI-UHFFFAOYSA-N
MW317.71 g/mol
LogP0.49
Rot. Bonds4

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

3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione (PubChem CID 63798888) has the molecular formula C9H8ClN5O4S and a molecular weight of 317.71 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
PubChem CID63798888
Molecular FormulaC9H8ClN5O4S
Molecular Weight317.71 g/mol
Exact Mass317.00
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2Cl)c1=O
InChIInChI=1S/C9H8ClN5O4S/c1-2-13-4-6(15(18)19)8(16)14(9(13)17)3-5-7(10)20-12-11-5/h4H,2-3H2,1H3
InChIKeyQXDTUJIMWMKCSI-UHFFFAOYSA-N
XLogP0.49
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.71
LogP ≤ 50.49
H-Bond Donors ≤ 50
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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Related Compounds

3-[(5-Aminothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63799266
3-[(5-Aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799441
3-[(5-Chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799941
3-[(5-Aminothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 63799950
3-[(5-Chlorothiadiazol-4-yl)methyl]-1-methylpyrimidine-2,4-dione
CID 63800337
3-[(5-Chlorothiadiazol-4-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 63800469
3-[(5-Chlorothiadiazol-4-yl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63800500
3-[(5-Chlorothiadiazol-4-yl)methyl]-1-propylpyrimidine-2,4-dione
CID 63800661
1-[(5-Chlorothiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 63801162

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione (CID 63798888) is 3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione is CCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2Cl)c1=O.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is QXDTUJIMWMKCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O4S/c1-2-13-4-6(15(18)19)8(16)14(9(13)17)3-5-7(10)20-12-11-5/h4H,2-3H2,1H3.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 317.71 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiadiazol-4-yl)methyl]-1-ethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63798888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).