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

C13H16N4O5 — CID 20924759

IUPACdiethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate
SMILESCCOC(=O)C(Nc1ncnc2onc(C)c12)C(=O)OCC
InChIInChI=1S/C13H16N4O5/c1-4-20-12(18)9(13(19)21-5-2)16-10-8-7(3)17-22-11(8)15-6-14-10/h6,9H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyDIZUCPHXFPCWDP-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.83
Rot. Bonds6

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

diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate (PubChem CID 20924759) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate
PubChem CID20924759
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Namediethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate
SMILESCCOC(=O)C(Nc1ncnc2onc(C)c12)C(=O)OCC
InChIInChI=1S/C13H16N4O5/c1-4-20-12(18)9(13(19)21-5-2)16-10-8-7(3)17-22-11(8)15-6-14-10/h6,9H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyDIZUCPHXFPCWDP-UHFFFAOYSA-N
XLogP0.83
TPSA116.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanoate
CID 20924763
4-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]but-2-yn-1-ol
CID 100758402
3-methoxy-4-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]butanoic acid
CID 103153700
ethyl (2R)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-3-methylbutanoate
CID 92745638
2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284503
2-ethyl-1-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)butane-1,2-diamine
CID 115306338
ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate
CID 92706737
N-[(2S)-butan-2-yl]-4-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzamide
CID 99844668
ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340180
ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 92726131
ethyl 4-[4-(furan-2-yl)butan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947894
2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354905

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate?
The IUPAC name of diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate (CID 20924759) is diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate is CCOC(=O)C(Nc1ncnc2onc(C)c12)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate?
The InChIKey is DIZUCPHXFPCWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-4-20-12(18)9(13(19)21-5-2)16-10-8-7(3)17-22-11(8)15-6-14-10/h6,9H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate?
diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate has a molecular weight of 308.29 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanedioate is sourced from PubChem (CID 20924759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).