4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate

C11H16N2O3 — CID 178102902

IUPAC4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate
SMILESCC(=O)OCCCCc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H16N2O3/c1-8-7-11(15)13-10(12-8)5-3-4-6-16-9(2)14/h7H,3-6H2,1-2H3,(H,12,13,15)
InChIKeyWXJIKKGUBHYQHS-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.96
Rot. Bonds5

About 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate

4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate (PubChem CID 178102902) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate.

Molecular Properties

Compound Name4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate
PubChem CID178102902
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate
SMILESCC(=O)OCCCCc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H16N2O3/c1-8-7-11(15)13-10(12-8)5-3-4-6-16-9(2)14/h7H,3-6H2,1-2H3,(H,12,13,15)
InChIKeyWXJIKKGUBHYQHS-UHFFFAOYSA-N
XLogP0.96
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate
CID 137281227
ethyl 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoate
CID 137281230
ethyl 2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)acetate
CID 137058865
2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethoxy]ethyl acetate
CID 178102966
2-(4-hydroxybutyl)-4-methyl-1H-pyrimidin-6-one
CID 178102969
4-methyl-2-(oxan-3-yl)-1H-pyrimidin-6-one
CID 136067485
4-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
CID 136886257

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate?
The IUPAC name of 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate (CID 178102902) is 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate.
What is the SMILES notation for 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate?
The canonical SMILES for 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate is CC(=O)OCCCCc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate?
The InChIKey is WXJIKKGUBHYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-7-11(15)13-10(12-8)5-3-4-6-16-9(2)14/h7H,3-6H2,1-2H3,(H,12,13,15).
What are the key properties of 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate?
4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate has a molecular weight of 224.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl acetate is sourced from PubChem (CID 178102902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).