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

C9H14N2O2 — CID 137182906

IUPAC2-butoxy-4-methyl-1H-pyrimidin-6-one
SMILESCCCCOc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-4-5-13-9-10-7(2)6-8(12)11-9/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyFIEOAKDNZDFKMJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.26
Rot. Bonds4

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

2-butoxy-4-methyl-1H-pyrimidin-6-one (PubChem CID 137182906) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-butoxy-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butoxy-4-methyl-1H-pyrimidin-6-one
PubChem CID137182906
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-butoxy-4-methyl-1H-pyrimidin-6-one
SMILESCCCCOc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-4-5-13-9-10-7(2)6-8(12)11-9/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyFIEOAKDNZDFKMJ-UHFFFAOYSA-N
XLogP1.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
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 2-butoxy-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butoxy-4-methyl-1H-pyrimidin-6-one (CID 137182906) is 2-butoxy-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butoxy-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butoxy-4-methyl-1H-pyrimidin-6-one is CCCCOc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-butoxy-4-methyl-1H-pyrimidin-6-one?
The InChIKey is FIEOAKDNZDFKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-13-9-10-7(2)6-8(12)11-9/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 2-butoxy-4-methyl-1H-pyrimidin-6-one?
2-butoxy-4-methyl-1H-pyrimidin-6-one has a molecular weight of 182.22 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137182906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).