4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C10H9ClN4O — CID 10847455

IUPAC4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCOCn1cc(C#N)c2c(Cl)ncnc21
InChIInChI=1S/C10H9ClN4O/c1-2-16-6-15-4-7(3-12)8-9(11)13-5-14-10(8)15/h4-5H,2,6H2,1H3
InChIKeyJSPKKHHKZJLGBT-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.95
Rot. Bonds3

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

4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 10847455) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID10847455
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCOCn1cc(C#N)c2c(Cl)ncnc21
InChIInChI=1S/C10H9ClN4O/c1-2-16-6-15-4-7(3-12)8-9(11)13-5-14-10(8)15/h4-5H,2,6H2,1H3
InChIKeyJSPKKHHKZJLGBT-UHFFFAOYSA-N
XLogP1.95
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 10847455) is 4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCOCn1cc(C#N)c2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is JSPKKHHKZJLGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c1-2-16-6-15-4-7(3-12)8-9(11)13-5-14-10(8)15/h4-5H,2,6H2,1H3.
What are the key properties of 4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 236.66 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 10847455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).