methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate

C15H12N4O3 — CID 59460940

IUPACmethyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc2c(NC(=O)c3ccccc3)c[nH]c12
InChIInChI=1S/C15H12N4O3/c1-22-15(21)13-12-11(17-8-18-13)10(7-16-12)19-14(20)9-5-3-2-4-6-9/h2-8,16H,1H3,(H,19,20)
InChIKeyDMMKUOZZBHZJDY-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.00
Rot. Bonds3

About methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate

methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (PubChem CID 59460940) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
PubChem CID59460940
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Namemethyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc2c(NC(=O)c3ccccc3)c[nH]c12
InChIInChI=1S/C15H12N4O3/c1-22-15(21)13-12-11(17-8-18-13)10(7-16-12)19-14(20)9-5-3-2-4-6-9/h2-8,16H,1H3,(H,19,20)
InChIKeyDMMKUOZZBHZJDY-UHFFFAOYSA-N
XLogP2.00
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 7-benzamido-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 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (CID 59460940) is methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is COC(=O)c1ncnc2c(NC(=O)c3ccccc3)c[nH]c12.
What is the InChIKey of methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is DMMKUOZZBHZJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-22-15(21)13-12-11(17-8-18-13)10(7-16-12)19-14(20)9-5-3-2-4-6-9/h2-8,16H,1H3,(H,19,20).
What are the key properties of methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 59460940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).