6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C12H18N4O3S — CID 146139182

IUPAC6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(CCN1CCCS1(=O)=O)C2
InChIInChI=1S/C12H18N4O3S/c1-9-13-11-8-15(7-10(11)12(17)14-9)4-5-16-3-2-6-20(16,18)19/h2-8H2,1H3,(H,13,14,17)
InChIKeyQGMXJRLGGGLRHC-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.57
Rot. Bonds3

About 6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 146139182) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID146139182
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(CCN1CCCS1(=O)=O)C2
InChIInChI=1S/C12H18N4O3S/c1-9-13-11-8-15(7-10(11)12(17)14-9)4-5-16-3-2-6-20(16,18)19/h2-8H2,1H3,(H,13,14,17)
InChIKeyQGMXJRLGGGLRHC-UHFFFAOYSA-N
XLogP-0.57
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 146139182) is 6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(CCN1CCCS1(=O)=O)C2.
What is the InChIKey of 6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is QGMXJRLGGGLRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-9-13-11-8-15(7-10(11)12(17)14-9)4-5-16-3-2-6-20(16,18)19/h2-8H2,1H3,(H,13,14,17).
What are the key properties of 6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 298.37 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 146139182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).