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

C10H12N6O4S — CID 63799949

IUPAC3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCCNc1snnc1Cn1c(=O)c([N+](=O)[O-])cn(C)c1=O
InChIInChI=1S/C10H12N6O4S/c1-3-11-8-6(12-13-21-8)4-15-9(17)7(16(19)20)5-14(2)10(15)18/h5,11H,3-4H2,1-2H3
InChIKeyBDLHEVUDUJISOI-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.21
Rot. Bonds5

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

3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 63799949) has the molecular formula C10H12N6O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID63799949
Molecular FormulaC10H12N6O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCCNc1snnc1Cn1c(=O)c([N+](=O)[O-])cn(C)c1=O
InChIInChI=1S/C10H12N6O4S/c1-3-11-8-6(12-13-21-8)4-15-9(17)7(16(19)20)5-14(2)10(15)18/h5,11H,3-4H2,1-2H3
InChIKeyBDLHEVUDUJISOI-UHFFFAOYSA-N
XLogP-0.21
TPSA124.95 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 ≤ 5-0.21
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-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione (CID 63799949) is 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione is CCNc1snnc1Cn1c(=O)c([N+](=O)[O-])cn(C)c1=O.
What is the InChIKey of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is BDLHEVUDUJISOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4S/c1-3-11-8-6(12-13-21-8)4-15-9(17)7(16(19)20)5-14(2)10(15)18/h5,11H,3-4H2,1-2H3.
What are the key properties of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 312.31 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63799949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).