5-methyl-1-octylpyrimidine-2,4-dione

C13H22N2O2 — CID 23274565

IUPAC5-methyl-1-octylpyrimidine-2,4-dione
SMILESCCCCCCCCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H22N2O2/c1-3-4-5-6-7-8-9-15-10-11(2)12(16)14-13(15)17/h10H,3-9H2,1-2H3,(H,14,16,17)
InChIKeyZZIRNSWKIIZQSN-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.21
Rot. Bonds7

About 5-methyl-1-octylpyrimidine-2,4-dione

5-methyl-1-octylpyrimidine-2,4-dione (PubChem CID 23274565) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-methyl-1-octylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-octylpyrimidine-2,4-dione
PubChem CID23274565
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name5-methyl-1-octylpyrimidine-2,4-dione
SMILESCCCCCCCCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H22N2O2/c1-3-4-5-6-7-8-9-15-10-11(2)12(16)14-13(15)17/h10H,3-9H2,1-2H3,(H,14,16,17)
InChIKeyZZIRNSWKIIZQSN-UHFFFAOYSA-N
XLogP2.21
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.21
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 5-methyl-1-octylpyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-octylpyrimidine-2,4-dione (CID 23274565) is 5-methyl-1-octylpyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-octylpyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-octylpyrimidine-2,4-dione is CCCCCCCCn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-octylpyrimidine-2,4-dione?
The InChIKey is ZZIRNSWKIIZQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-4-5-6-7-8-9-15-10-11(2)12(16)14-13(15)17/h10H,3-9H2,1-2H3,(H,14,16,17).
What are the key properties of 5-methyl-1-octylpyrimidine-2,4-dione?
5-methyl-1-octylpyrimidine-2,4-dione has a molecular weight of 238.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-octylpyrimidine-2,4-dione is sourced from PubChem (CID 23274565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).