4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C20H22N4O3Si — CID 140914971

IUPAC4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccc4c(c3)OCO4)nc(C#N)nc21
InChIInChI=1S/C20H22N4O3Si/c1-28(2,3)9-8-25-12-24-7-6-15-19(22-18(11-21)23-20(15)24)14-4-5-16-17(10-14)27-13-26-16/h4-7,10H,8-9,12-13H2,1-3H3
InChIKeyLVSYKFGXWRQICH-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.01
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 140914971) has the molecular formula C20H22N4O3Si and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID140914971
Molecular FormulaC20H22N4O3Si
Molecular Weight394.51 g/mol
Exact Mass394.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccc4c(c3)OCO4)nc(C#N)nc21
InChIInChI=1S/C20H22N4O3Si/c1-28(2,3)9-8-25-12-24-7-6-15-19(22-18(11-21)23-20(15)24)14-4-5-16-17(10-14)27-13-26-16/h4-7,10H,8-9,12-13H2,1-3H3
InChIKeyLVSYKFGXWRQICH-UHFFFAOYSA-N
XLogP4.01
TPSA82.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.01
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 4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 140914971) is 4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3ccc4c(c3)OCO4)nc(C#N)nc21.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is LVSYKFGXWRQICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3Si/c1-28(2,3)9-8-25-12-24-7-6-15-19(22-18(11-21)23-20(15)24)14-4-5-16-17(10-14)27-13-26-16/h4-7,10H,8-9,12-13H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 394.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 140914971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).