methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate

C8H7N3O2 — CID 175841453

IUPACmethyl pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)n1ccc2cncnc21
InChIInChI=1S/C8H7N3O2/c1-13-8(12)11-3-2-6-4-9-5-10-7(6)11/h2-5H,1H3
InChIKeyVQLSRUZIOPGVDG-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.05
Rot. Bonds

About methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate

methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 175841453) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID175841453
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Namemethyl pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)n1ccc2cncnc21
InChIInChI=1S/C8H7N3O2/c1-13-8(12)11-3-2-6-4-9-5-10-7(6)11/h2-5H,1H3
InChIKeyVQLSRUZIOPGVDG-UHFFFAOYSA-N
XLogP1.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 175841453) is methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate is COC(=O)n1ccc2cncnc21.
What is the InChIKey of methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is VQLSRUZIOPGVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-13-8(12)11-3-2-6-4-9-5-10-7(6)11/h2-5H,1H3.
What are the key properties of methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate?
methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 177.16 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 175841453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).