methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate

C29H33N3O3 — CID 159288336

IUPACmethyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate
SMILESCOC(=O)CC1(c2ccc(Cc3ncc(C)c(CCc4ccccc4CC(N)=O)n3)cc2)CCC1
InChIInChI=1S/C29H33N3O3/c1-20-19-31-27(32-25(20)13-10-22-6-3-4-7-23(22)17-26(30)33)16-21-8-11-24(12-9-21)29(14-5-15-29)18-28(34)35-2/h3-4,6-9,11-12,19H,5,10,13-18H2,1-2H3,(H2,30,33)
InChIKeyOSRKMXQBYLEUOE-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.17
Rot. Bonds10

About methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate

methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate (PubChem CID 159288336) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate
PubChem CID159288336
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Namemethyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate
SMILESCOC(=O)CC1(c2ccc(Cc3ncc(C)c(CCc4ccccc4CC(N)=O)n3)cc2)CCC1
InChIInChI=1S/C29H33N3O3/c1-20-19-31-27(32-25(20)13-10-22-6-3-4-7-23(22)17-26(30)33)16-21-8-11-24(12-9-21)29(14-5-15-29)18-28(34)35-2/h3-4,6-9,11-12,19H,5,10,13-18H2,1-2H3,(H2,30,33)
InChIKeyOSRKMXQBYLEUOE-UHFFFAOYSA-N
XLogP4.17
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate?
The IUPAC name of methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate (CID 159288336) is methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate?
The canonical SMILES for methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate is COC(=O)CC1(c2ccc(Cc3ncc(C)c(CCc4ccccc4CC(N)=O)n3)cc2)CCC1.
What is the InChIKey of methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate?
The InChIKey is OSRKMXQBYLEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-20-19-31-27(32-25(20)13-10-22-6-3-4-7-23(22)17-26(30)33)16-21-8-11-24(12-9-21)29(14-5-15-29)18-28(34)35-2/h3-4,6-9,11-12,19H,5,10,13-18H2,1-2H3,(H2,30,33).
What are the key properties of methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate?
methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate has a molecular weight of 471.60 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate is sourced from PubChem (CID 159288336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).