7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine

C11H15N3S — CID 70800295

IUPAC7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine
SMILESCSc1ncnc2c1ccn2C(C)(C)C
InChIInChI=1S/C11H15N3S/c1-11(2,3)14-6-5-8-9(14)12-7-13-10(8)15-4/h5-7H,1-4H3
InChIKeyPQYNTTMATJDCFE-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.91
Rot. Bonds1

About 7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine

7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine (PubChem CID 70800295) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine
PubChem CID70800295
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine
SMILESCSc1ncnc2c1ccn2C(C)(C)C
InChIInChI=1S/C11H15N3S/c1-11(2,3)14-6-5-8-9(14)12-7-13-10(8)15-4/h5-7H,1-4H3
InChIKeyPQYNTTMATJDCFE-UHFFFAOYSA-N
XLogP2.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine (CID 70800295) is 7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine is CSc1ncnc2c1ccn2C(C)(C)C.
What is the InChIKey of 7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine?
The InChIKey is PQYNTTMATJDCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-11(2,3)14-6-5-8-9(14)12-7-13-10(8)15-4/h5-7H,1-4H3.
What are the key properties of 7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine?
7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine has a molecular weight of 221.33 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-methylsulfanylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 70800295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).