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

C10H12N6O4S — CID 63799441

IUPAC3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2N)c1=O
InChIInChI=1S/C10H12N6O4S/c1-2-3-14-5-7(16(19)20)9(17)15(10(14)18)4-6-8(11)21-13-12-6/h5H,2-4,11H2,1H3
InChIKeyWQZMGUKMLGKYCK-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.19
Rot. Bonds5

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

3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 63799441) has the molecular formula C10H12N6O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID63799441
Molecular FormulaC10H12N6O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2N)c1=O
InChIInChI=1S/C10H12N6O4S/c1-2-3-14-5-7(16(19)20)9(17)15(10(14)18)4-6-8(11)21-13-12-6/h5H,2-4,11H2,1H3
InChIKeyWQZMGUKMLGKYCK-UHFFFAOYSA-N
XLogP-0.19
TPSA138.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.19
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione (CID 63799441) is 3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2N)c1=O.
What is the InChIKey of 3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is WQZMGUKMLGKYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4S/c1-2-3-14-5-7(16(19)20)9(17)15(10(14)18)4-6-8(11)21-13-12-6/h5H,2-4,11H2,1H3.
What are the key properties of 3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
3-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 312.31 g/mol, XLogP of -0.19, 5 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]-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 63799441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).