2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one

C6H5N4O+ — CID 173013525

IUPAC2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one
SMILESNC1=[NH+]C(=O)C2=CC=NC2=N1
InChIInChI=1S/C6H4N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H2,7,10,11)/p+1
InChIKeyIOQWCZKWYJSIPY-UHFFFAOYSA-O
MW149.13 g/mol
LogP-2.67
Rot. Bonds

About 2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one

2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one (PubChem CID 173013525) has the molecular formula C6H5N4O+ and a molecular weight of 149.13 g/mol. Its IUPAC name is 2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one.

Molecular Properties

Compound Name2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one
PubChem CID173013525
Molecular FormulaC6H5N4O+
Molecular Weight149.13 g/mol
Exact Mass149.05
IUPAC Name2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one
SMILESNC1=[NH+]C(=O)C2=CC=NC2=N1
InChIInChI=1S/C6H4N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H2,7,10,11)/p+1
InChIKeyIOQWCZKWYJSIPY-UHFFFAOYSA-O
XLogP-2.67
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.13
LogP ≤ 5-2.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one?
The IUPAC name of 2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one (CID 173013525) is 2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one.
What is the SMILES notation for 2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one?
The canonical SMILES for 2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one is NC1=[NH+]C(=O)C2=CC=NC2=N1.
What is the InChIKey of 2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one?
The InChIKey is IOQWCZKWYJSIPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H4N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H2,7,10,11)/p+1.
What are the key properties of 2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one?
2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one has a molecular weight of 149.13 g/mol, XLogP of -2.67, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyrrolo[2,3-d]pyrimidin-3-ium-4-one is sourced from PubChem (CID 173013525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).