2-imino-9-propan-2-yl-5H-purin-6-one

C8H11N5O — CID 158192777

IUPAC2-imino-9-propan-2-yl-5H-purin-6-one
SMILES[H]/N=C1\N=C2C(N=CN2C(C)C)C(=O)N1
InChIInChI=1S/C8H11N5O/c1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14/h3-5H,1-2H3,(H2,9,12,14)
InChIKeyFZYVAYSJSRTVBR-UHFFFAOYSA-N
MW193.21 g/mol
LogP-0.43
Rot. Bonds1

About 2-imino-9-propan-2-yl-5H-purin-6-one

2-imino-9-propan-2-yl-5H-purin-6-one (PubChem CID 158192777) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-imino-9-propan-2-yl-5H-purin-6-one.

Molecular Properties

Compound Name2-imino-9-propan-2-yl-5H-purin-6-one
PubChem CID158192777
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name2-imino-9-propan-2-yl-5H-purin-6-one
SMILES[H]/N=C1\N=C2C(N=CN2C(C)C)C(=O)N1
InChIInChI=1S/C8H11N5O/c1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14/h3-5H,1-2H3,(H2,9,12,14)
InChIKeyFZYVAYSJSRTVBR-UHFFFAOYSA-N
XLogP-0.43
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-9-propan-2-yl-5H-purin-6-one?
The IUPAC name of 2-imino-9-propan-2-yl-5H-purin-6-one (CID 158192777) is 2-imino-9-propan-2-yl-5H-purin-6-one.
What is the SMILES notation for 2-imino-9-propan-2-yl-5H-purin-6-one?
The canonical SMILES for 2-imino-9-propan-2-yl-5H-purin-6-one is [H]/N=C1\N=C2C(N=CN2C(C)C)C(=O)N1.
What is the InChIKey of 2-imino-9-propan-2-yl-5H-purin-6-one?
The InChIKey is FZYVAYSJSRTVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14/h3-5H,1-2H3,(H2,9,12,14).
What are the key properties of 2-imino-9-propan-2-yl-5H-purin-6-one?
2-imino-9-propan-2-yl-5H-purin-6-one has a molecular weight of 193.21 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-9-propan-2-yl-5H-purin-6-one is sourced from PubChem (CID 158192777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).