5-acetyl-1-hexylpyrimidine-2,4-dione

C12H18N2O3 — CID 56690069

IUPAC5-acetyl-1-hexylpyrimidine-2,4-dione
SMILESCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O3/c1-3-4-5-6-7-14-8-10(9(2)15)11(16)13-12(14)17/h8H,3-7H2,1-2H3,(H,13,16,17)
InChIKeyINAVQYOAFFESEZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.32
Rot. Bonds6

About 5-acetyl-1-hexylpyrimidine-2,4-dione

5-acetyl-1-hexylpyrimidine-2,4-dione (PubChem CID 56690069) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-acetyl-1-hexylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-hexylpyrimidine-2,4-dione
PubChem CID56690069
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-acetyl-1-hexylpyrimidine-2,4-dione
SMILESCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O3/c1-3-4-5-6-7-14-8-10(9(2)15)11(16)13-12(14)17/h8H,3-7H2,1-2H3,(H,13,16,17)
InChIKeyINAVQYOAFFESEZ-UHFFFAOYSA-N
XLogP1.32
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-hexylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-hexylpyrimidine-2,4-dione (CID 56690069) is 5-acetyl-1-hexylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-hexylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-hexylpyrimidine-2,4-dione is CCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O.
What is the InChIKey of 5-acetyl-1-hexylpyrimidine-2,4-dione?
The InChIKey is INAVQYOAFFESEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-4-5-6-7-14-8-10(9(2)15)11(16)13-12(14)17/h8H,3-7H2,1-2H3,(H,13,16,17).
What are the key properties of 5-acetyl-1-hexylpyrimidine-2,4-dione?
5-acetyl-1-hexylpyrimidine-2,4-dione has a molecular weight of 238.29 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-hexylpyrimidine-2,4-dione is sourced from PubChem (CID 56690069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).