ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate

C24H40N2O5 — CID 53348393

IUPACethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate
SMILESCCCCCCCCc1c(C)nc(C(=O)OCC)n(CCCC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C24H40N2O5/c1-7-9-10-11-12-13-15-19-18(3)25-21(23(29)30-8-2)26(22(19)28)17-14-16-20(27)31-24(4,5)6/h7-17H2,1-6H3
InChIKeyQLMUKKUYSLZJSQ-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.75
Rot. Bonds13

About ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate

ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate (PubChem CID 53348393) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate
PubChem CID53348393
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Nameethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate
SMILESCCCCCCCCc1c(C)nc(C(=O)OCC)n(CCCC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C24H40N2O5/c1-7-9-10-11-12-13-15-19-18(3)25-21(23(29)30-8-2)26(22(19)28)17-14-16-20(27)31-24(4,5)6/h7-17H2,1-6H3
InChIKeyQLMUKKUYSLZJSQ-UHFFFAOYSA-N
XLogP4.75
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348667
Ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348766
Ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348767
Tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate
CID 53350161
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 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate (CID 53348393) is ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate is CCCCCCCCc1c(C)nc(C(=O)OCC)n(CCCC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate?
The InChIKey is QLMUKKUYSLZJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O5/c1-7-9-10-11-12-13-15-19-18(3)25-21(23(29)30-8-2)26(22(19)28)17-14-16-20(27)31-24(4,5)6/h7-17H2,1-6H3.
What are the key properties of ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate?
ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate has a molecular weight of 436.59 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate is sourced from PubChem (CID 53348393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).