2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one

C9H14N2O3 — CID 118940481

IUPAC2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCCCCOc1nc(O)c(C)c(=O)[nH]1
InChIInChI=1S/C9H14N2O3/c1-3-4-5-14-9-10-7(12)6(2)8(13)11-9/h3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyLHHVUTSWJNNYBN-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.96
Rot. Bonds4

About 2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one

2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one (PubChem CID 118940481) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one
PubChem CID118940481
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCCCCOc1nc(O)c(C)c(=O)[nH]1
InChIInChI=1S/C9H14N2O3/c1-3-4-5-14-9-10-7(12)6(2)8(13)11-9/h3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyLHHVUTSWJNNYBN-UHFFFAOYSA-N
XLogP0.96
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one (CID 118940481) is 2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one is CCCCOc1nc(O)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The InChIKey is LHHVUTSWJNNYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-4-5-14-9-10-7(12)6(2)8(13)11-9/h3-5H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one has a molecular weight of 198.22 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-hydroxy-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 118940481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).