methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate

C8H7N3O2 — CID 59461975

IUPACmethyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc2cc[nH]c12
InChIInChI=1S/C8H7N3O2/c1-13-8(12)7-6-5(2-3-9-6)10-4-11-7/h2-4,9H,1H3
InChIKeyAXMXEVBWSOKBAX-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.74
Rot. Bonds1

About methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate

methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (PubChem CID 59461975) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
PubChem CID59461975
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Namemethyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc2cc[nH]c12
InChIInChI=1S/C8H7N3O2/c1-13-8(12)7-6-5(2-3-9-6)10-4-11-7/h2-4,9H,1H3
InChIKeyAXMXEVBWSOKBAX-UHFFFAOYSA-N
XLogP0.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5H-pyrrolo[3,2-d]pyrimidine-4-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 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (CID 59461975) is methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is COC(=O)c1ncnc2cc[nH]c12.
What is the InChIKey of methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is AXMXEVBWSOKBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-13-8(12)7-6-5(2-3-9-6)10-4-11-7/h2-4,9H,1H3.
What are the key properties of methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 177.16 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 59461975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).