2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one

C13H14N4OS — CID 142642233

IUPAC2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCc1c[nH]c2c(=O)n(Cc3ccsc3)c(N)nc12
InChIInChI=1S/C13H14N4OS/c1-2-9-5-15-11-10(9)16-13(14)17(12(11)18)6-8-3-4-19-7-8/h3-5,7,15H,2,6H2,1H3,(H2,14,16)
InChIKeyWBIVBJKQGVWHJK-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.98
Rot. Bonds3

About 2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 142642233) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID142642233
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCc1c[nH]c2c(=O)n(Cc3ccsc3)c(N)nc12
InChIInChI=1S/C13H14N4OS/c1-2-9-5-15-11-10(9)16-13(14)17(12(11)18)6-8-3-4-19-7-8/h3-5,7,15H,2,6H2,1H3,(H2,14,16)
InChIKeyWBIVBJKQGVWHJK-UHFFFAOYSA-N
XLogP1.98
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 142642233) is 2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one is CCc1c[nH]c2c(=O)n(Cc3ccsc3)c(N)nc12.
What is the InChIKey of 2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is WBIVBJKQGVWHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-9-5-15-11-10(9)16-13(14)17(12(11)18)6-8-3-4-19-7-8/h3-5,7,15H,2,6H2,1H3,(H2,14,16).
What are the key properties of 2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 274.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-ethyl-3-(thiophen-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142642233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).