4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C13H18ClN3O2Si — CID 152679074

IUPAC4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESC[Si](C)(C)CCOCn1cc(C=O)c2c(Cl)ncnc21
InChIInChI=1S/C13H18ClN3O2Si/c1-20(2,3)5-4-19-9-17-6-10(7-18)11-12(14)15-8-16-13(11)17/h6-8H,4-5,9H2,1-3H3
InChIKeyZNDKVUACSQRPKR-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.21
Rot. Bonds6

About 4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 152679074) has the molecular formula C13H18ClN3O2Si and a molecular weight of 311.84 g/mol. Its IUPAC name is 4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
PubChem CID152679074
Molecular FormulaC13H18ClN3O2Si
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESC[Si](C)(C)CCOCn1cc(C=O)c2c(Cl)ncnc21
InChIInChI=1S/C13H18ClN3O2Si/c1-20(2,3)5-4-19-9-17-6-10(7-18)11-12(14)15-8-16-13(11)17/h6-8H,4-5,9H2,1-3H3
InChIKeyZNDKVUACSQRPKR-UHFFFAOYSA-N
XLogP3.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
CID 58522443
[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-cyclopentylmethanone
CID 153450189
6-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]quinolin-3-ol
CID 172562690
tert-butyl 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170746704
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 86676739
2-[(4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 67502225
5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde
CID 88544395
2-[(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 140923779
2-[(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 86679621
2-[(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 77230728
2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 161107897
2-[(4-chloro-5-iodo-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 86706959

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 152679074) is 4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is C[Si](C)(C)CCOCn1cc(C=O)c2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The InChIKey is ZNDKVUACSQRPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2Si/c1-20(2,3)5-4-19-9-17-6-10(7-18)11-12(14)15-8-16-13(11)17/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 311.84 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 152679074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).