4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

C7H6ClN3S — CID 5324414

IUPAC4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(Cl)c2cc[nH]c2n1
InChIInChI=1S/C7H6ClN3S/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11)
InChIKeyWEGGBXZHIWVHOI-UHFFFAOYSA-N
MW199.67 g/mol
LogP2.33
Rot. Bonds1

About 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 5324414) has the molecular formula C7H6ClN3S and a molecular weight of 199.67 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID5324414
Molecular FormulaC7H6ClN3S
Molecular Weight199.67 g/mol
Exact Mass199.00
IUPAC Name4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(Cl)c2cc[nH]c2n1
InChIInChI=1S/C7H6ClN3S/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11)
InChIKeyWEGGBXZHIWVHOI-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.67
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (CID 5324414) is 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is CSc1nc(Cl)c2cc[nH]c2n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is WEGGBXZHIWVHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3S/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11).
What are the key properties of 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 199.67 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 5324414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).