ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate

C22H36N2O5 — CID 53348766

IUPACethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
SMILESCCCCCCCCc1c(C)nc(C(=O)OCC)n(CCCC(=O)OCC)c1=O
InChIInChI=1S/C22H36N2O5/c1-5-8-9-10-11-12-14-18-17(4)23-20(22(27)29-7-3)24(21(18)26)16-13-15-19(25)28-6-2/h5-16H2,1-4H3
InChIKeyLREHUKIILHHDEK-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.97
Rot. Bonds14

About ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate

ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate (PubChem CID 53348766) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
PubChem CID53348766
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Nameethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
SMILESCCCCCCCCc1c(C)nc(C(=O)OCC)n(CCCC(=O)OCC)c1=O
InChIInChI=1S/C22H36N2O5/c1-5-8-9-10-11-12-14-18-17(4)23-20(22(27)29-7-3)24(21(18)26)16-13-15-19(25)28-6-2/h5-16H2,1-4H3
InChIKeyLREHUKIILHHDEK-UHFFFAOYSA-N
XLogP3.97
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348393
Ethyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348667
Ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348767
Ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate
CID 53348871
Ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate
CID 53350162
Methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53350164

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate (CID 53348766) is ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate is CCCCCCCCc1c(C)nc(C(=O)OCC)n(CCCC(=O)OCC)c1=O.
What is the InChIKey of ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate?
The InChIKey is LREHUKIILHHDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-5-8-9-10-11-12-14-18-17(4)23-20(22(27)29-7-3)24(21(18)26)16-13-15-19(25)28-6-2/h5-16H2,1-4H3.
What are the key properties of ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate?
ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 3.97, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate is sourced from PubChem (CID 53348766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).