ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate

C28H39N3O4Si — CID 67956688

About ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate

ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 67956688) has the molecular formula C28H39N3O4Si and a molecular weight of 509.72 g/mol. Its IUPAC name is ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate
• PubChem CID: 67956688
• Molecular Formula: C28H39N3O4Si
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.27
• IUPAC Name: ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate
• SMILES: CCOC(=O)c1c(C)n(COCC[Si](C)(C)C)c2c(-c3cc(CC)ccc3OCC3CC3)ncnc12
• InChI: InChI=1S/C28H39N3O4Si/c1-7-20-11-12-23(35-16-21-9-10-21)22(15-20)25-27-26(30-17-29-25)24(28(32)34-8-2)19(3)31(27)18-33-13-14-36(4,5)6/h11-12,15,17,21H,7-10,13-14,16,18H2,1-6H3
• InChIKey: VGGAEOKMMUWTQF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?

The IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 67956688) is ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate.

What is the SMILES notation for ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?

The canonical SMILES for ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate is CCOC(=O)c1c(C)n(COCC[Si](C)(C)C)c2c(-c3cc(CC)ccc3OCC3CC3)ncnc12.

What is the InChIKey of ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?

The InChIKey is VGGAEOKMMUWTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4Si/c1-7-20-11-12-23(35-16-21-9-10-21)22(15-20)25-27-26(30-17-29-25)24(28(32)34-8-2)19(3)31(27)18-33-13-14-36(4,5)6/h11-12,15,17,21H,7-10,13-14,16,18H2,1-6H3.

What are the key properties of ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?

ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 509.72 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 67956688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).