2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C9H8F3N3O2S — CID 157023484

IUPAC2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C9H8F3N3O2S/c1-18-8-13-5-3-15(7(17)9(10,11)12)2-4(5)6(16)14-8/h2-3H2,1H3,(H,13,14,16)
InChIKeyVKWRNKXJKMKGNM-UHFFFAOYSA-N
MW279.24 g/mol
LogP0.90
Rot. Bonds1

About 2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 157023484) has the molecular formula C9H8F3N3O2S and a molecular weight of 279.24 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID157023484
Molecular FormulaC9H8F3N3O2S
Molecular Weight279.24 g/mol
Exact Mass279.03
IUPAC Name2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C9H8F3N3O2S/c1-18-8-13-5-3-15(7(17)9(10,11)12)2-4(5)6(16)14-8/h2-3H2,1H3,(H,13,14,16)
InChIKeyVKWRNKXJKMKGNM-UHFFFAOYSA-N
XLogP0.90
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 157023484) is 2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is VKWRNKXJKMKGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2S/c1-18-8-13-5-3-15(7(17)9(10,11)12)2-4(5)6(16)14-8/h2-3H2,1H3,(H,13,14,16).
What are the key properties of 2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 279.24 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 157023484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).