3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione

C6H7N3O4 — CID 10035315

IUPAC3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(C)c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-3-4(9(12)13)5(10)8(2)6(11)7-3/h1-2H3,(H,7,11)
InChIKeyTWTDBGBBAHKLBT-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.71
Rot. Bonds1

About 3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione

3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 10035315) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID10035315
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(C)c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-3-4(9(12)13)5(10)8(2)6(11)7-3/h1-2H3,(H,7,11)
InChIKeyTWTDBGBBAHKLBT-UHFFFAOYSA-N
XLogP-0.71
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione (CID 10035315) is 3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)n(C)c(=O)c1[N+](=O)[O-].
What is the InChIKey of 3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is TWTDBGBBAHKLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-3-4(9(12)13)5(10)8(2)6(11)7-3/h1-2H3,(H,7,11).
What are the key properties of 3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione?
3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 185.14 g/mol, XLogP of -0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10035315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).