methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate

C17H18N4O3 — CID 99836612

IUPACmethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate
SMILESCOC(=O)CN(CCc1ccccc1)c1ncnc2onc(C)c12
InChIInChI=1S/C17H18N4O3/c1-12-15-16(18-11-19-17(15)24-20-12)21(10-14(22)23-2)9-8-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyXEHWGENEJWBZPI-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.15
Rot. Bonds6

About methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate

methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate (PubChem CID 99836612) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate
PubChem CID99836612
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate
SMILESCOC(=O)CN(CCc1ccccc1)c1ncnc2onc(C)c12
InChIInChI=1S/C17H18N4O3/c1-12-15-16(18-11-19-17(15)24-20-12)21(10-14(22)23-2)9-8-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyXEHWGENEJWBZPI-UHFFFAOYSA-N
XLogP2.15
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate?
The IUPAC name of methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate (CID 99836612) is methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate.
What is the SMILES notation for methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate?
The canonical SMILES for methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate is COC(=O)CN(CCc1ccccc1)c1ncnc2onc(C)c12.
What is the InChIKey of methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate?
The InChIKey is XEHWGENEJWBZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-12-15-16(18-11-19-17(15)24-20-12)21(10-14(22)23-2)9-8-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3.
What are the key properties of methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate?
methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate has a molecular weight of 326.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-(2-phenylethyl)amino]acetate is sourced from PubChem (CID 99836612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).