6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine

C15H15N3O2S — CID 21039982

IUPAC6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine
SMILESCn1c(Cc2ccccc2)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C15H15N3O2S/c1-18-13(8-11-6-4-3-5-7-11)9-12-10-16-15(17-14(12)18)21(2,19)20/h3-7,9-10H,8H2,1-2H3
InChIKeyLTMQVBPBZGCHST-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.96
Rot. Bonds3

About 6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine

6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 21039982) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine
PubChem CID21039982
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine
SMILESCn1c(Cc2ccccc2)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C15H15N3O2S/c1-18-13(8-11-6-4-3-5-7-11)9-12-10-16-15(17-14(12)18)21(2,19)20/h3-7,9-10H,8H2,1-2H3
InChIKeyLTMQVBPBZGCHST-UHFFFAOYSA-N
XLogP1.96
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine (CID 21039982) is 6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine is Cn1c(Cc2ccccc2)cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine?
The InChIKey is LTMQVBPBZGCHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-18-13(8-11-6-4-3-5-7-11)9-12-10-16-15(17-14(12)18)21(2,19)20/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine?
6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 301.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7-methyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 21039982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).