6-azido-1-methyl-3-nitropyrimidine-2,4-dione

C5H4N6O4 — CID 20981129

IUPAC6-azido-1-methyl-3-nitropyrimidine-2,4-dione
SMILESCn1c(N=[N+]=[N-])cc(=O)n([N+](=O)[O-])c1=O
InChIInChI=1S/C5H4N6O4/c1-9-3(7-8-6)2-4(12)10(5(9)13)11(14)15/h2H,1H3
InChIKeyYETAPHYIAABEKR-UHFFFAOYSA-N
MW212.12 g/mol
LogP-0.47
Rot. Bonds2

About 6-azido-1-methyl-3-nitropyrimidine-2,4-dione

6-azido-1-methyl-3-nitropyrimidine-2,4-dione (PubChem CID 20981129) has the molecular formula C5H4N6O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is 6-azido-1-methyl-3-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name6-azido-1-methyl-3-nitropyrimidine-2,4-dione
PubChem CID20981129
Molecular FormulaC5H4N6O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name6-azido-1-methyl-3-nitropyrimidine-2,4-dione
SMILESCn1c(N=[N+]=[N-])cc(=O)n([N+](=O)[O-])c1=O
InChIInChI=1S/C5H4N6O4/c1-9-3(7-8-6)2-4(12)10(5(9)13)11(14)15/h2H,1H3
InChIKeyYETAPHYIAABEKR-UHFFFAOYSA-N
XLogP-0.47
TPSA135.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azido-1-methyl-3-nitropyrimidine-2,4-dione?
The IUPAC name of 6-azido-1-methyl-3-nitropyrimidine-2,4-dione (CID 20981129) is 6-azido-1-methyl-3-nitropyrimidine-2,4-dione.
What is the SMILES notation for 6-azido-1-methyl-3-nitropyrimidine-2,4-dione?
The canonical SMILES for 6-azido-1-methyl-3-nitropyrimidine-2,4-dione is Cn1c(N=[N+]=[N-])cc(=O)n([N+](=O)[O-])c1=O.
What is the InChIKey of 6-azido-1-methyl-3-nitropyrimidine-2,4-dione?
The InChIKey is YETAPHYIAABEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N6O4/c1-9-3(7-8-6)2-4(12)10(5(9)13)11(14)15/h2H,1H3.
What are the key properties of 6-azido-1-methyl-3-nitropyrimidine-2,4-dione?
6-azido-1-methyl-3-nitropyrimidine-2,4-dione has a molecular weight of 212.12 g/mol, XLogP of -0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-1-methyl-3-nitropyrimidine-2,4-dione is sourced from PubChem (CID 20981129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).