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

C10H12N6O4S — CID 63799267

IUPAC1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2NC)c1=O
InChIInChI=1S/C10H12N6O4S/c1-3-14-5-7(16(19)20)9(17)15(10(14)18)4-6-8(11-2)21-13-12-6/h5,11H,3-4H2,1-2H3
InChIKeyXQNJQCOJDYVMND-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.12
Rot. Bonds5

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

1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63799267) has the molecular formula C10H12N6O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
PubChem CID63799267
Molecular FormulaC10H12N6O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2NC)c1=O
InChIInChI=1S/C10H12N6O4S/c1-3-14-5-7(16(19)20)9(17)15(10(14)18)4-6-8(11-2)21-13-12-6/h5,11H,3-4H2,1-2H3
InChIKeyXQNJQCOJDYVMND-UHFFFAOYSA-N
XLogP-0.12
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 ≤ 5-0.12
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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Related Compounds

5-Fluoro-1-[[5-(methylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 63557395
1-[[5-(Ethylamino)thiadiazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione
CID 63557396
5-Fluoro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 63557397
1-[[5-(Methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one
CID 55046625
1-[[5-(Methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 55239379
1-[(5-Hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 55239568
3-[[5-(Ethylamino)thiadiazol-4-yl]methyl]-1-methylpyrimidine-2,4-dione
CID 55239762
1-Methyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 55239763
1-[[5-(Methylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-2-one
CID 62195582
1-[[5-(Ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-2-one
CID 62195756
3-Nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-2-one
CID 62195757
1-[[5-(Ethylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 62209069

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione (CID 63799267) is 1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione is CCn1cc([N+](=O)[O-])c(=O)n(Cc2nnsc2NC)c1=O.
What is the InChIKey of 1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is XQNJQCOJDYVMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4S/c1-3-14-5-7(16(19)20)9(17)15(10(14)18)4-6-8(11-2)21-13-12-6/h5,11H,3-4H2,1-2H3.
What are the key properties of 1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione?
1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 312.31 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63799267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).