methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate

C21H21N3O3 — CID 11660558

IUPACmethyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)cc1
InChIInChI=1S/C21H21N3O3/c1-24-19(25)13-18(23-21(24)22)11-6-14-4-3-5-17(12-14)15-7-9-16(10-8-15)20(26)27-2/h3-5,7-10,12-13H,6,11H2,1-2H3,(H2,22,23)
InChIKeyXONCMPQSYHWVEM-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate

methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate (PubChem CID 11660558) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate
PubChem CID11660558
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)cc1
InChIInChI=1S/C21H21N3O3/c1-24-19(25)13-18(23-21(24)22)11-6-14-4-3-5-17(12-14)15-7-9-16(10-8-15)20(26)27-2/h3-5,7-10,12-13H,6,11H2,1-2H3,(H2,22,23)
InChIKeyXONCMPQSYHWVEM-UHFFFAOYSA-N
XLogP2.60
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate?
The IUPAC name of methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate (CID 11660558) is methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate is COC(=O)c1ccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)cc1.
What is the InChIKey of methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate?
The InChIKey is XONCMPQSYHWVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-24-19(25)13-18(23-21(24)22)11-6-14-4-3-5-17(12-14)15-7-9-16(10-8-15)20(26)27-2/h3-5,7-10,12-13H,6,11H2,1-2H3,(H2,22,23).
What are the key properties of methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate?
methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate has a molecular weight of 363.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(2-amino-1-methyl-6-oxopyrimidin-4-yl)ethyl]phenyl]benzoate is sourced from PubChem (CID 11660558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).