6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C13H15N3O3S — CID 45496879

IUPAC6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cccs2)C2=C1CN(CCO)C2=O
InChIInChI=1S/C13H15N3O3S/c1-15-8-7-16(4-5-17)12(18)10(8)11(14-13(15)19)9-3-2-6-20-9/h2-3,6,11,17H,4-5,7H2,1H3,(H,14,19)
InChIKeyIPEPEAYWLYTQOH-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.53
Rot. Bonds3

About 6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 45496879) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID45496879
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cccs2)C2=C1CN(CCO)C2=O
InChIInChI=1S/C13H15N3O3S/c1-15-8-7-16(4-5-17)12(18)10(8)11(14-13(15)19)9-3-2-6-20-9/h2-3,6,11,17H,4-5,7H2,1H3,(H,14,19)
InChIKeyIPEPEAYWLYTQOH-UHFFFAOYSA-N
XLogP0.53
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 45496879) is 6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2cccs2)C2=C1CN(CCO)C2=O.
What is the InChIKey of 6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is IPEPEAYWLYTQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-15-8-7-16(4-5-17)12(18)10(8)11(14-13(15)19)9-3-2-6-20-9/h2-3,6,11,17H,4-5,7H2,1H3,(H,14,19).
What are the key properties of 6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 293.35 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 45496879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).