4-amino-5-nitro-1H-pyrimidin-6-one

C4H4N4O3 — CID 135441823

IUPAC4-amino-5-nitro-1H-pyrimidin-6-one
SMILESNc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C4H4N4O3/c5-3-2(8(10)11)4(9)7-1-6-3/h1H,(H3,5,6,7,9)
InChIKeyIQOLJQIRPDJLKC-UHFFFAOYSA-N
MW156.10 g/mol
LogP-0.74
Rot. Bonds1

About 4-amino-5-nitro-1H-pyrimidin-6-one

4-amino-5-nitro-1H-pyrimidin-6-one (PubChem CID 135441823) has the molecular formula C4H4N4O3 and a molecular weight of 156.10 g/mol. Its IUPAC name is 4-amino-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-nitro-1H-pyrimidin-6-one
PubChem CID135441823
Molecular FormulaC4H4N4O3
Molecular Weight156.10 g/mol
Exact Mass156.03
IUPAC Name4-amino-5-nitro-1H-pyrimidin-6-one
SMILESNc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C4H4N4O3/c5-3-2(8(10)11)4(9)7-1-6-3/h1H,(H3,5,6,7,9)
InChIKeyIQOLJQIRPDJLKC-UHFFFAOYSA-N
XLogP-0.74
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
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-amino-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-5-nitro-1H-pyrimidin-6-one (CID 135441823) is 4-amino-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-5-nitro-1H-pyrimidin-6-one is Nc1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-amino-5-nitro-1H-pyrimidin-6-one?
The InChIKey is IQOLJQIRPDJLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O3/c5-3-2(8(10)11)4(9)7-1-6-3/h1H,(H3,5,6,7,9).
What are the key properties of 4-amino-5-nitro-1H-pyrimidin-6-one?
4-amino-5-nitro-1H-pyrimidin-6-one has a molecular weight of 156.10 g/mol, XLogP of -0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135441823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).