5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

C11H14BrN3OS — CID 126550976

IUPAC5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(SC)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C11H14BrN3OS/c1-4-6-8(12)7-9(13-6)14-11(17-3)15-10(7)16-5-2/h4-5H2,1-3H3,(H,13,14,15)
InChIKeyDSHVYYFLBKFRCE-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.40
Rot. Bonds4

About 5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 126550976) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is 5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID126550976
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(SC)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C11H14BrN3OS/c1-4-6-8(12)7-9(13-6)14-11(17-3)15-10(7)16-5-2/h4-5H2,1-3H3,(H,13,14,15)
InChIKeyDSHVYYFLBKFRCE-UHFFFAOYSA-N
XLogP3.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (CID 126550976) is 5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is CCOc1nc(SC)nc2[nH]c(CC)c(Br)c12.
What is the InChIKey of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is DSHVYYFLBKFRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c1-4-6-8(12)7-9(13-6)14-11(17-3)15-10(7)16-5-2/h4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 316.22 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 126550976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).