6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione

C5H5N3O4 — CID 131886662

IUPAC6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione
SMILESCc1[nH][14c](=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)/i5+2
InChIKeyLIVYMRJSNFHYEN-RHRFEJLCSA-N
MW173.10 g/mol
LogP-0.72
Rot. Bonds1

About 6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione

6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione (PubChem CID 131886662) has the molecular formula C5H5N3O4 and a molecular weight of 173.10 g/mol. Its IUPAC name is 6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione
PubChem CID131886662
Molecular FormulaC5H5N3O4
Molecular Weight173.10 g/mol
Exact Mass173.03
IUPAC Name6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione
SMILESCc1[nH][14c](=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)/i5+2
InChIKeyLIVYMRJSNFHYEN-RHRFEJLCSA-N
XLogP-0.72
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.10
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione?
The IUPAC name of 6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione (CID 131886662) is 6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione is Cc1[nH][14c](=O)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione?
The InChIKey is LIVYMRJSNFHYEN-RHRFEJLCSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)/i5+2.
What are the key properties of 6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione?
6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione has a molecular weight of 173.10 g/mol, XLogP of -0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-(214C)1H-pyrimidine-2,4-dione is sourced from PubChem (CID 131886662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).