benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate

C25H25N5O5 — CID 126722712

IUPACbenzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate
SMILESCCc1nc(N)nc(N)c1OCc1coc(-c2cccc(OCC(=O)OCc3ccccc3)c2)n1
InChIInChI=1S/C25H25N5O5/c1-2-20-22(23(26)30-25(27)29-20)34-13-18-14-35-24(28-18)17-9-6-10-19(11-17)32-15-21(31)33-12-16-7-4-3-5-8-16/h3-11,14H,2,12-13,15H2,1H3,(H4,26,27,29,30)
InChIKeyTVJVSIXQQBDBJL-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.56
Rot. Bonds10

About benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate

benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate (PubChem CID 126722712) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate
PubChem CID126722712
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Namebenzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate
SMILESCCc1nc(N)nc(N)c1OCc1coc(-c2cccc(OCC(=O)OCc3ccccc3)c2)n1
InChIInChI=1S/C25H25N5O5/c1-2-20-22(23(26)30-25(27)29-20)34-13-18-14-35-24(28-18)17-9-6-10-19(11-17)32-15-21(31)33-12-16-7-4-3-5-8-16/h3-11,14H,2,12-13,15H2,1H3,(H4,26,27,29,30)
InChIKeyTVJVSIXQQBDBJL-UHFFFAOYSA-N
XLogP3.56
TPSA148.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate?
The IUPAC name of benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate (CID 126722712) is benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate.
What is the SMILES notation for benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate?
The canonical SMILES for benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate is CCc1nc(N)nc(N)c1OCc1coc(-c2cccc(OCC(=O)OCc3ccccc3)c2)n1.
What is the InChIKey of benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate?
The InChIKey is TVJVSIXQQBDBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-2-20-22(23(26)30-25(27)29-20)34-13-18-14-35-24(28-18)17-9-6-10-19(11-17)32-15-21(31)33-12-16-7-4-3-5-8-16/h3-11,14H,2,12-13,15H2,1H3,(H4,26,27,29,30).
What are the key properties of benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate?
benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate has a molecular weight of 475.51 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate is sourced from PubChem (CID 126722712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).