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

C11H14BrN3O3S — CID 89460528

IUPAC5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(S(C)(=O)=O)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C11H14BrN3O3S/c1-4-6-8(12)7-9(13-6)14-11(19(3,16)17)15-10(7)18-5-2/h4-5H2,1-3H3,(H,13,14,15)
InChIKeySCUJBEAYESPUAE-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.09
Rot. Bonds4

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

5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 89460528) has the molecular formula C11H14BrN3O3S and a molecular weight of 348.22 g/mol. Its IUPAC name is 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID89460528
Molecular FormulaC11H14BrN3O3S
Molecular Weight348.22 g/mol
Exact Mass346.99
IUPAC Name5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(S(C)(=O)=O)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C11H14BrN3O3S/c1-4-6-8(12)7-9(13-6)14-11(19(3,16)17)15-10(7)18-5-2/h4-5H2,1-3H3,(H,13,14,15)
InChIKeySCUJBEAYESPUAE-UHFFFAOYSA-N
XLogP2.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 157902319
4-ethoxy-6-ethyl-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine
CID 67034865
2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid
CID 87243936
5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 126550976
5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 126551029
5-chloro-4-ethoxy-6-ethyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 144154296
5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 158443056
(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-methyl-methylidene-oxo-lambda6-sulfane
CID 160312054

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine (CID 89460528) is 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine is CCOc1nc(S(C)(=O)=O)nc2[nH]c(CC)c(Br)c12.
What is the InChIKey of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SCUJBEAYESPUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3S/c1-4-6-8(12)7-9(13-6)14-11(19(3,16)17)15-10(7)18-5-2/h4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine?
5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 348.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 89460528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).