3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione

C10H10ClN5O4S — CID 63799941

IUPAC3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2Cl)c1=O
InChIInChI=1S/C10H10ClN5O4S/c1-2-3-14-5-7(16(19)20)9(17)15(10(14)18)4-6-8(11)21-13-12-6/h5H,2-4H2,1H3
InChIKeyZUHGZBZFYPLIFR-UHFFFAOYSA-N
MW331.74 g/mol
LogP0.88
Rot. Bonds5

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

3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 63799941) has the molecular formula C10H10ClN5O4S and a molecular weight of 331.74 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID63799941
Molecular FormulaC10H10ClN5O4S
Molecular Weight331.74 g/mol
Exact Mass331.01
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2Cl)c1=O
InChIInChI=1S/C10H10ClN5O4S/c1-2-3-14-5-7(16(19)20)9(17)15(10(14)18)4-6-8(11)21-13-12-6/h5H,2-4H2,1H3
InChIKeyZUHGZBZFYPLIFR-UHFFFAOYSA-N
XLogP0.88
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 50.88
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione (CID 63799941) is 3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2Cl)c1=O.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is ZUHGZBZFYPLIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O4S/c1-2-3-14-5-7(16(19)20)9(17)15(10(14)18)4-6-8(11)21-13-12-6/h5H,2-4H2,1H3.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
3-[(5-chlorothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 331.74 g/mol, XLogP of 0.88, 5 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]-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 63799941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).