ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate

C19H32N2O3 — CID 53350162

IUPACethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate
SMILESCCCCCCCCc1c(C)ncn(CCCC(=O)OCC)c1=O
InChIInChI=1S/C19H32N2O3/c1-4-6-7-8-9-10-12-17-16(3)20-15-21(19(17)23)14-11-13-18(22)24-5-2/h15H,4-14H2,1-3H3
InChIKeyBNZKVSFYAOGHJM-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.80
Rot. Bonds12

About ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate

ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate (PubChem CID 53350162) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate
PubChem CID53350162
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nameethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate
SMILESCCCCCCCCc1c(C)ncn(CCCC(=O)OCC)c1=O
InChIInChI=1S/C19H32N2O3/c1-4-6-7-8-9-10-12-17-16(3)20-15-21(19(17)23)14-11-13-18(22)24-5-2/h15H,4-14H2,1-3H3
InChIKeyBNZKVSFYAOGHJM-UHFFFAOYSA-N
XLogP3.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.80
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-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348767
Tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate
CID 53350161
3-Butyl-6-methyl-5-octylpyrimidin-4-one
CID 53350165
4-(4-Methyl-5-octyl-6-oxopyrimidin-1-yl)butanoic acid
CID 101793905
tert-butyl 4-(4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)butanoate
CID 145877911

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate?
The IUPAC name of ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate (CID 53350162) is ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate is CCCCCCCCc1c(C)ncn(CCCC(=O)OCC)c1=O.
What is the InChIKey of ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate?
The InChIKey is BNZKVSFYAOGHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-4-6-7-8-9-10-12-17-16(3)20-15-21(19(17)23)14-11-13-18(22)24-5-2/h15H,4-14H2,1-3H3.
What are the key properties of ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate?
ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate has a molecular weight of 336.48 g/mol, XLogP of 3.80, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 53350162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).