4-(3-methylbutoxy)-1H-pyrimidin-6-one

C9H14N2O2 — CID 103240613

IUPAC4-(3-methylbutoxy)-1H-pyrimidin-6-one
SMILESCC(C)CCOc1cc(=O)[nH]cn1
InChIInChI=1S/C9H14N2O2/c1-7(2)3-4-13-9-5-8(12)10-6-11-9/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyFXAFTAJCJGYNKO-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.19
Rot. Bonds4

About 4-(3-methylbutoxy)-1H-pyrimidin-6-one

4-(3-methylbutoxy)-1H-pyrimidin-6-one (PubChem CID 103240613) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methylbutoxy)-1H-pyrimidin-6-one
PubChem CID103240613
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-(3-methylbutoxy)-1H-pyrimidin-6-one
SMILESCC(C)CCOc1cc(=O)[nH]cn1
InChIInChI=1S/C9H14N2O2/c1-7(2)3-4-13-9-5-8(12)10-6-11-9/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyFXAFTAJCJGYNKO-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methylbutoxy)-1H-pyrimidin-6-one (CID 103240613) is 4-(3-methylbutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methylbutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methylbutoxy)-1H-pyrimidin-6-one is CC(C)CCOc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(3-methylbutoxy)-1H-pyrimidin-6-one?
The InChIKey is FXAFTAJCJGYNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(2)3-4-13-9-5-8(12)10-6-11-9/h5-7H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 4-(3-methylbutoxy)-1H-pyrimidin-6-one?
4-(3-methylbutoxy)-1H-pyrimidin-6-one has a molecular weight of 182.22 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103240613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).