4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one

C20H17N5O2 — CID 46226453

IUPAC4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one
SMILESNc1nc(NCCc2ccccc2)nc2c1[N+]([O-])=C(c1ccccc1)C2=O
InChIInChI=1S/C20H17N5O2/c21-19-17-15(18(26)16(25(17)27)14-9-5-2-6-10-14)23-20(24-19)22-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H3,21,22,23,24)
InChIKeySJPYIJJUXRCZGB-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.54
Rot. Bonds5

About 4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one

4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one (PubChem CID 46226453) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one.

Molecular Properties

Compound Name4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one
PubChem CID46226453
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one
SMILESNc1nc(NCCc2ccccc2)nc2c1[N+]([O-])=C(c1ccccc1)C2=O
InChIInChI=1S/C20H17N5O2/c21-19-17-15(18(26)16(25(17)27)14-9-5-2-6-10-14)23-20(24-19)22-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H3,21,22,23,24)
InChIKeySJPYIJJUXRCZGB-UHFFFAOYSA-N
XLogP2.54
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one?
The IUPAC name of 4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one (CID 46226453) is 4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one.
What is the SMILES notation for 4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one?
The canonical SMILES for 4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one is Nc1nc(NCCc2ccccc2)nc2c1[N+]([O-])=C(c1ccccc1)C2=O.
What is the InChIKey of 4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one?
The InChIKey is SJPYIJJUXRCZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c21-19-17-15(18(26)16(25(17)27)14-9-5-2-6-10-14)23-20(24-19)22-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H3,21,22,23,24).
What are the key properties of 4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one?
4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one has a molecular weight of 359.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one is sourced from PubChem (CID 46226453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).