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

C20H34N2O3 — CID 53348767

IUPACethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate
SMILESCCCCCCCCc1c(C)nc(C(=O)OCC)n(CC(C)C)c1=O
InChIInChI=1S/C20H34N2O3/c1-6-8-9-10-11-12-13-17-16(5)21-18(20(24)25-7-2)22(19(17)23)14-15(3)4/h15H,6-14H2,1-5H3
InChIKeyKCOAJQTYVYYTMV-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.29
Rot. Bonds11

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

ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate (PubChem CID 53348767) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate
PubChem CID53348767
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Nameethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate
SMILESCCCCCCCCc1c(C)nc(C(=O)OCC)n(CC(C)C)c1=O
InChIInChI=1S/C20H34N2O3/c1-6-8-9-10-11-12-13-17-16(5)21-18(20(24)25-7-2)22(19(17)23)14-15(3)4/h15H,6-14H2,1-5H3
InChIKeyKCOAJQTYVYYTMV-UHFFFAOYSA-N
XLogP4.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348766
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 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate (CID 53348767) is ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate is CCCCCCCCc1c(C)nc(C(=O)OCC)n(CC(C)C)c1=O.
What is the InChIKey of ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate?
The InChIKey is KCOAJQTYVYYTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-6-8-9-10-11-12-13-17-16(5)21-18(20(24)25-7-2)22(19(17)23)14-15(3)4/h15H,6-14H2,1-5H3.
What are the key properties of ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate?
ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate is sourced from PubChem (CID 53348767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).