5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine

C13H10IN3S — CID 155965431

IUPAC5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine
SMILESCn1cc(I)c2c(Sc3ccccc3)ncnc21
InChIInChI=1S/C13H10IN3S/c1-17-7-10(14)11-12(17)15-8-16-13(11)18-9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyYIKVNAISUXSOSM-UHFFFAOYSA-N
MW367.22 g/mol
LogP3.72
Rot. Bonds2

About 5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine

5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine (PubChem CID 155965431) has the molecular formula C13H10IN3S and a molecular weight of 367.22 g/mol. Its IUPAC name is 5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine
PubChem CID155965431
Molecular FormulaC13H10IN3S
Molecular Weight367.22 g/mol
Exact Mass366.96
IUPAC Name5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine
SMILESCn1cc(I)c2c(Sc3ccccc3)ncnc21
InChIInChI=1S/C13H10IN3S/c1-17-7-10(14)11-12(17)15-8-16-13(11)18-9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyYIKVNAISUXSOSM-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine (CID 155965431) is 5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine is Cn1cc(I)c2c(Sc3ccccc3)ncnc21.
What is the InChIKey of 5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine?
The InChIKey is YIKVNAISUXSOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3S/c1-17-7-10(14)11-12(17)15-8-16-13(11)18-9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine?
5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine has a molecular weight of 367.22 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155965431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).