5-methyl-1,3-dioctylpyrimidine-2,4-dione

C21H38N2O2 — CID 11703050

IUPAC5-methyl-1,3-dioctylpyrimidine-2,4-dione
SMILESCCCCCCCCn1cc(C)c(=O)n(CCCCCCCC)c1=O
InChIInChI=1S/C21H38N2O2/c1-4-6-8-10-12-14-16-22-18-19(3)20(24)23(21(22)25)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeyDEPXTBUASVAFFM-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.04
Rot. Bonds14

About 5-methyl-1,3-dioctylpyrimidine-2,4-dione

5-methyl-1,3-dioctylpyrimidine-2,4-dione (PubChem CID 11703050) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 5-methyl-1,3-dioctylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1,3-dioctylpyrimidine-2,4-dione
PubChem CID11703050
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name5-methyl-1,3-dioctylpyrimidine-2,4-dione
SMILESCCCCCCCCn1cc(C)c(=O)n(CCCCCCCC)c1=O
InChIInChI=1S/C21H38N2O2/c1-4-6-8-10-12-14-16-22-18-19(3)20(24)23(21(22)25)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeyDEPXTBUASVAFFM-UHFFFAOYSA-N
XLogP5.04
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
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-methyl-1,3-dioctylpyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1,3-dioctylpyrimidine-2,4-dione (CID 11703050) is 5-methyl-1,3-dioctylpyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1,3-dioctylpyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1,3-dioctylpyrimidine-2,4-dione is CCCCCCCCn1cc(C)c(=O)n(CCCCCCCC)c1=O.
What is the InChIKey of 5-methyl-1,3-dioctylpyrimidine-2,4-dione?
The InChIKey is DEPXTBUASVAFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-4-6-8-10-12-14-16-22-18-19(3)20(24)23(21(22)25)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3.
What are the key properties of 5-methyl-1,3-dioctylpyrimidine-2,4-dione?
5-methyl-1,3-dioctylpyrimidine-2,4-dione has a molecular weight of 350.55 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-dioctylpyrimidine-2,4-dione is sourced from PubChem (CID 11703050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).