4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one

C10H14N4O3 — CID 135817342

IUPAC4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCC1CCCN(c2nc[nH]c(=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C10H14N4O3/c1-7-3-2-4-13(5-7)9-8(14(16)17)10(15)12-6-11-9/h6-7H,2-5H2,1H3,(H,11,12,15)
InChIKeyHWSKKQLNEPJMJG-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.91
Rot. Bonds2

About 4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one

4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135817342) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
PubChem CID135817342
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCC1CCCN(c2nc[nH]c(=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C10H14N4O3/c1-7-3-2-4-13(5-7)9-8(14(16)17)10(15)12-6-11-9/h6-7H,2-5H2,1H3,(H,11,12,15)
InChIKeyHWSKKQLNEPJMJG-UHFFFAOYSA-N
XLogP0.91
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.91
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-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one (CID 135817342) is 4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one is CC1CCCN(c2nc[nH]c(=O)c2[N+](=O)[O-])C1.
What is the InChIKey of 4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is HWSKKQLNEPJMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-7-3-2-4-13(5-7)9-8(14(16)17)10(15)12-6-11-9/h6-7H,2-5H2,1H3,(H,11,12,15).
What are the key properties of 4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 238.25 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135817342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).