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

C21H36N2O3 — CID 53350161

IUPACtert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate
SMILESCCCCCCCCc1c(C)ncn(CCCC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C21H36N2O3/c1-6-7-8-9-10-11-13-18-17(2)22-16-23(20(18)25)15-12-14-19(24)26-21(3,4)5/h16H,6-15H2,1-5H3
InChIKeySBNBYGZQXZVCSW-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.58
Rot. Bonds11

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

tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate (PubChem CID 53350161) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate
PubChem CID53350161
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Nametert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate
SMILESCCCCCCCCc1c(C)ncn(CCCC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C21H36N2O3/c1-6-7-8-9-10-11-13-18-17(2)22-16-23(20(18)25)15-12-14-19(24)26-21(3,4)5/h16H,6-15H2,1-5H3
InChIKeySBNBYGZQXZVCSW-UHFFFAOYSA-N
XLogP4.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.58
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 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate
CID 53350162
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 tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate?
The IUPAC name of tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate (CID 53350161) is tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate.
What is the SMILES notation for tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate?
The canonical SMILES for tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate is CCCCCCCCc1c(C)ncn(CCCC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate?
The InChIKey is SBNBYGZQXZVCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-6-7-8-9-10-11-13-18-17(2)22-16-23(20(18)25)15-12-14-19(24)26-21(3,4)5/h16H,6-15H2,1-5H3.
What are the key properties of tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate?
tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate has a molecular weight of 364.53 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methyl-5-octyl-6-oxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 53350161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).