ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H28N2O3 — CID 102498027

IUPACethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCCCC1NC(=O)NC(C)=C1C(=O)OCC
InChIInChI=1S/C16H28N2O3/c1-4-6-7-8-9-10-11-13-14(15(19)21-5-2)12(3)17-16(20)18-13/h13H,4-11H2,1-3H3,(H2,17,18,20)
InChIKeyZOLKOLLUEFCHFC-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.26
Rot. Bonds9

About ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 102498027) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID102498027
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nameethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCCCC1NC(=O)NC(C)=C1C(=O)OCC
InChIInChI=1S/C16H28N2O3/c1-4-6-7-8-9-10-11-13-14(15(19)21-5-2)12(3)17-16(20)18-13/h13H,4-11H2,1-3H3,(H2,17,18,20)
InChIKeyZOLKOLLUEFCHFC-UHFFFAOYSA-N
XLogP3.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
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 ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 102498027) is ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCCCC1NC(=O)NC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZOLKOLLUEFCHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-4-6-7-8-9-10-11-13-14(15(19)21-5-2)12(3)17-16(20)18-13/h13H,4-11H2,1-3H3,(H2,17,18,20).
What are the key properties of ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 102498027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).