4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine

C11H14ClN3OS — CID 171513217

IUPAC4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine
SMILESCSCCOCn1c(C)cc2c(Cl)ncnc21
InChIInChI=1S/C11H14ClN3OS/c1-8-5-9-10(12)13-6-14-11(9)15(8)7-16-3-4-17-2/h5-6H,3-4,7H2,1-2H3
InChIKeyWHPXOLJAESGGOI-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.73
Rot. Bonds5

About 4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine

4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 171513217) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine
PubChem CID171513217
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine
SMILESCSCCOCn1c(C)cc2c(Cl)ncnc21
InChIInChI=1S/C11H14ClN3OS/c1-8-5-9-10(12)13-6-14-11(9)15(8)7-16-3-4-17-2/h5-6H,3-4,7H2,1-2H3
InChIKeyWHPXOLJAESGGOI-UHFFFAOYSA-N
XLogP2.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine (CID 171513217) is 4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine is CSCCOCn1c(C)cc2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is WHPXOLJAESGGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-8-5-9-10(12)13-6-14-11(9)15(8)7-16-3-4-17-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine?
4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 271.77 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 171513217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).