methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate

C21H22N6O5 — CID 155127116

IUPACmethyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1
InChIInChI=1S/C21H22N6O5/c1-31-20(28)13-8-6-12(7-9-13)11-32-16-5-3-2-4-14(16)15(10-27(29)30)17-18(22)25-21(24)26-19(17)23/h2-9,15H,10-11H2,1H3,(H6,22,23,24,25,26)
InChIKeyVJYWSNNQFXBOOG-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.00
Rot. Bonds8

About methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate

methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate (PubChem CID 155127116) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate
PubChem CID155127116
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Namemethyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1
InChIInChI=1S/C21H22N6O5/c1-31-20(28)13-8-6-12(7-9-13)11-32-16-5-3-2-4-14(16)15(10-27(29)30)17-18(22)25-21(24)26-19(17)23/h2-9,15H,10-11H2,1H3,(H6,22,23,24,25,26)
InChIKeyVJYWSNNQFXBOOG-UHFFFAOYSA-N
XLogP2.00
TPSA182.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate (CID 155127116) is methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1.
What is the InChIKey of methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate?
The InChIKey is VJYWSNNQFXBOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-31-20(28)13-8-6-12(7-9-13)11-32-16-5-3-2-4-14(16)15(10-27(29)30)17-18(22)25-21(24)26-19(17)23/h2-9,15H,10-11H2,1H3,(H6,22,23,24,25,26).
What are the key properties of methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate has a molecular weight of 438.44 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 155127116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).