7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C8H9N3OS — CID 135485377

IUPAC7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C8H9N3OS/c1-11-4-3-5-6(11)9-8(13-2)10-7(5)12/h3-4H,1-2H3,(H,9,10,12)
InChIKeyJCQKEXIGDGUONW-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.98
Rot. Bonds1

About 7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135485377) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135485377
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C8H9N3OS/c1-11-4-3-5-6(11)9-8(13-2)10-7(5)12/h3-4H,1-2H3,(H,9,10,12)
InChIKeyJCQKEXIGDGUONW-UHFFFAOYSA-N
XLogP0.98
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135485377) is 7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is CSc1nc2c(ccn2C)c(=O)[nH]1.
What is the InChIKey of 7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is JCQKEXIGDGUONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-11-4-3-5-6(11)9-8(13-2)10-7(5)12/h3-4H,1-2H3,(H,9,10,12).
What are the key properties of 7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 195.25 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135485377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).