5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione

C12H18N2O4 — CID 80643776

IUPAC5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCOCCn1c(=O)[nH]cc(C(C)=O)c1=O
InChIInChI=1S/C12H18N2O4/c1-3-4-6-18-7-5-14-11(16)10(9(2)15)8-13-12(14)17/h8H,3-7H2,1-2H3,(H,13,17)
InChIKeyQMASNESVUDEUQY-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.56
Rot. Bonds7

About 5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione (PubChem CID 80643776) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione
PubChem CID80643776
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCOCCn1c(=O)[nH]cc(C(C)=O)c1=O
InChIInChI=1S/C12H18N2O4/c1-3-4-6-18-7-5-14-11(16)10(9(2)15)8-13-12(14)17/h8H,3-7H2,1-2H3,(H,13,17)
InChIKeyQMASNESVUDEUQY-UHFFFAOYSA-N
XLogP0.56
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-[2-(4-methylcyclohexyl)ethyl]-1H-pyrimidine-2,4-dione
CID 80643712
N-[2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]methanesulfonamide
CID 80643768
5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione
CID 80643856
2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-N-methylacetamide
CID 80643694
5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione
CID 80643132
5-acetyl-3-[2-(3-methoxyphenyl)ethyl]-1H-pyrimidine-2,4-dione
CID 107851475
5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione
CID 80643620
5-acetyl-3-(2,2,3,3-tetrafluoropropyl)-1H-pyrimidine-2,4-dione
CID 106291271
5-acetyl-3-pentan-2-yl-1H-pyrimidine-2,4-dione
CID 80643333
5-acetyl-3-(4-ethoxyphenyl)-1H-pyrimidine-2,4-dione
CID 51056920
5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione
CID 80643216
5-acetyl-3-(3-methylpentan-3-yl)-1H-pyrimidine-2,4-dione
CID 106329249

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione (CID 80643776) is 5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione is CCCCOCCn1c(=O)[nH]cc(C(C)=O)c1=O.
What is the InChIKey of 5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is QMASNESVUDEUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-4-6-18-7-5-14-11(16)10(9(2)15)8-13-12(14)17/h8H,3-7H2,1-2H3,(H,13,17).
What are the key properties of 5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 254.29 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(2-butoxyethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).