1,3,6-trimethyl-5-nitropyrimidine-2,4-dione

C7H9N3O4 — CID 750369

IUPAC1,3,6-trimethyl-5-nitropyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C
InChIInChI=1S/C7H9N3O4/c1-4-5(10(13)14)6(11)9(3)7(12)8(4)2/h1-3H3
InChIKeyOSTDULKDQDIIKB-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.70
Rot. Bonds1

About 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione

1,3,6-trimethyl-5-nitropyrimidine-2,4-dione (PubChem CID 750369) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,6-trimethyl-5-nitropyrimidine-2,4-dione
PubChem CID750369
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name1,3,6-trimethyl-5-nitropyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C
InChIInChI=1S/C7H9N3O4/c1-4-5(10(13)14)6(11)9(3)7(12)8(4)2/h1-3H3
InChIKeyOSTDULKDQDIIKB-UHFFFAOYSA-N
XLogP-0.70
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.70
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'}

Analyze 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione (CID 750369) is 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione is Cc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is OSTDULKDQDIIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-4-5(10(13)14)6(11)9(3)7(12)8(4)2/h1-3H3.
What are the key properties of 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione?
1,3,6-trimethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 199.17 g/mol, XLogP of -0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 750369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).