methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate

C12H13N3O5 — CID 82667583

IUPACmethyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c[nH]c2c(OC)nc(OC)nc12
InChIInChI=1S/C12H13N3O5/c1-18-8(17)4-7(16)6-5-13-10-9(6)14-12(20-3)15-11(10)19-2/h5,13H,4H2,1-3H3
InChIKeyWNQJXVFKDUKGJS-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.72
Rot. Bonds5

About methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate

methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate (PubChem CID 82667583) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate
PubChem CID82667583
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Namemethyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c[nH]c2c(OC)nc(OC)nc12
InChIInChI=1S/C12H13N3O5/c1-18-8(17)4-7(16)6-5-13-10-9(6)14-12(20-3)15-11(10)19-2/h5,13H,4H2,1-3H3
InChIKeyWNQJXVFKDUKGJS-UHFFFAOYSA-N
XLogP0.72
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate (CID 82667583) is methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate is COC(=O)CC(=O)c1c[nH]c2c(OC)nc(OC)nc12.
What is the InChIKey of methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate?
The InChIKey is WNQJXVFKDUKGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-18-8(17)4-7(16)6-5-13-10-9(6)14-12(20-3)15-11(10)19-2/h5,13H,4H2,1-3H3.
What are the key properties of methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate?
methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate has a molecular weight of 279.25 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate is sourced from PubChem (CID 82667583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).