4-(diethylamino)-5-nitro-1H-pyrimidin-6-one

C8H12N4O3 — CID 135817326

IUPAC4-(diethylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCCN(CC)c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-3-11(4-2)7-6(12(14)15)8(13)10-5-9-7/h5H,3-4H2,1-2H3,(H,9,10,13)
InChIKeyTZTKJULYABANLZ-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.52
Rot. Bonds4

About 4-(diethylamino)-5-nitro-1H-pyrimidin-6-one

4-(diethylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135817326) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-(diethylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(diethylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135817326
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name4-(diethylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCCN(CC)c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-3-11(4-2)7-6(12(14)15)8(13)10-5-9-7/h5H,3-4H2,1-2H3,(H,9,10,13)
InChIKeyTZTKJULYABANLZ-UHFFFAOYSA-N
XLogP0.52
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.52
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 4-(diethylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(diethylamino)-5-nitro-1H-pyrimidin-6-one (CID 135817326) is 4-(diethylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(diethylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(diethylamino)-5-nitro-1H-pyrimidin-6-one is CCN(CC)c1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-(diethylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is TZTKJULYABANLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-3-11(4-2)7-6(12(14)15)8(13)10-5-9-7/h5H,3-4H2,1-2H3,(H,9,10,13).
What are the key properties of 4-(diethylamino)-5-nitro-1H-pyrimidin-6-one?
4-(diethylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 212.21 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135817326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).