6-(butylamino)-5-nitro-1H-pyrimidin-2-one

C8H12N4O3 — CID 23422135

IUPAC6-(butylamino)-5-nitro-1H-pyrimidin-2-one
SMILESCCCCNc1[nH]c(=O)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-2-3-4-9-7-6(12(14)15)5-10-8(13)11-7/h5H,2-4H2,1H3,(H2,9,10,11,13)
InChIKeyFTMJPIIWZSEVMK-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.89
Rot. Bonds5

About 6-(butylamino)-5-nitro-1H-pyrimidin-2-one

6-(butylamino)-5-nitro-1H-pyrimidin-2-one (PubChem CID 23422135) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 6-(butylamino)-5-nitro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(butylamino)-5-nitro-1H-pyrimidin-2-one
PubChem CID23422135
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name6-(butylamino)-5-nitro-1H-pyrimidin-2-one
SMILESCCCCNc1[nH]c(=O)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-2-3-4-9-7-6(12(14)15)5-10-8(13)11-7/h5H,2-4H2,1H3,(H2,9,10,11,13)
InChIKeyFTMJPIIWZSEVMK-UHFFFAOYSA-N
XLogP0.89
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(butylamino)-5-nitro-1H-pyrimidin-2-one?
The IUPAC name of 6-(butylamino)-5-nitro-1H-pyrimidin-2-one (CID 23422135) is 6-(butylamino)-5-nitro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(butylamino)-5-nitro-1H-pyrimidin-2-one?
The canonical SMILES for 6-(butylamino)-5-nitro-1H-pyrimidin-2-one is CCCCNc1[nH]c(=O)ncc1[N+](=O)[O-].
What is the InChIKey of 6-(butylamino)-5-nitro-1H-pyrimidin-2-one?
The InChIKey is FTMJPIIWZSEVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-2-3-4-9-7-6(12(14)15)5-10-8(13)11-7/h5H,2-4H2,1H3,(H2,9,10,11,13).
What are the key properties of 6-(butylamino)-5-nitro-1H-pyrimidin-2-one?
6-(butylamino)-5-nitro-1H-pyrimidin-2-one has a molecular weight of 212.21 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-5-nitro-1H-pyrimidin-2-one is sourced from PubChem (CID 23422135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).