3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione

C8H11N3O4 — CID 87724958

IUPAC3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1c(=O)c([N+](=O)[O-])c(C)n(C)c1=O
InChIInChI=1S/C8H11N3O4/c1-4-10-7(12)6(11(14)15)5(2)9(3)8(10)13/h4H2,1-3H3
InChIKeyBXIGAOOEYIYEFN-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.22
Rot. Bonds2

About 3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione

3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione (PubChem CID 87724958) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione
PubChem CID87724958
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1c(=O)c([N+](=O)[O-])c(C)n(C)c1=O
InChIInChI=1S/C8H11N3O4/c1-4-10-7(12)6(11(14)15)5(2)9(3)8(10)13/h4H2,1-3H3
InChIKeyBXIGAOOEYIYEFN-UHFFFAOYSA-N
XLogP-0.22
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione (CID 87724958) is 3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione is CCn1c(=O)c([N+](=O)[O-])c(C)n(C)c1=O.
What is the InChIKey of 3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is BXIGAOOEYIYEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-4-10-7(12)6(11(14)15)5(2)9(3)8(10)13/h4H2,1-3H3.
What are the key properties of 3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione?
3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 213.19 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87724958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).