4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one

C13H22N2O2 — CID 127044150

IUPAC4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one
SMILESCCCCCCCC(C)c1nc(O)cc(=O)[nH]1
InChIInChI=1S/C13H22N2O2/c1-3-4-5-6-7-8-10(2)13-14-11(16)9-12(17)15-13/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyKLNCUXZZIJROQZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.94
Rot. Bonds7

About 4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one

4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one (PubChem CID 127044150) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one
PubChem CID127044150
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one
SMILESCCCCCCCC(C)c1nc(O)cc(=O)[nH]1
InChIInChI=1S/C13H22N2O2/c1-3-4-5-6-7-8-10(2)13-14-11(16)9-12(17)15-13/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyKLNCUXZZIJROQZ-UHFFFAOYSA-N
XLogP2.94
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one (CID 127044150) is 4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one is CCCCCCCC(C)c1nc(O)cc(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one?
The InChIKey is KLNCUXZZIJROQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-4-5-6-7-8-10(2)13-14-11(16)9-12(17)15-13/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one?
4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one has a molecular weight of 238.33 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-nonan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 127044150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).