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

C28H39N3O4Si — CID 67956688

IUPACethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c(C)n(COCC[Si](C)(C)C)c2c(-c3cc(CC)ccc3OCC3CC3)ncnc12
InChIInChI=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
InChIKeyVGGAEOKMMUWTQF-UHFFFAOYSA-N
MW509.72 g/mol
LogP6.25
Rot. Bonds12

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 Nameethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID67956688
Molecular FormulaC28H39N3O4Si
Molecular Weight509.72 g/mol
Exact Mass509.27
IUPAC Nameethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c(C)n(COCC[Si](C)(C)C)c2c(-c3cc(CC)ccc3OCC3CC3)ncnc12
InChIInChI=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
InChIKeyVGGAEOKMMUWTQF-UHFFFAOYSA-N
XLogP6.25
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).