2-butylimino-3,5-dihydropurin-6-one

C9H13N5O — CID 135815421

IUPAC2-butylimino-3,5-dihydropurin-6-one
SMILESCCCC/N=C1\NC(=O)C2N=CN=C2N1
InChIInChI=1S/C9H13N5O/c1-2-3-4-10-9-13-7-6(8(15)14-9)11-5-12-7/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14,15)
InChIKeyQRYCHODGHLXVNZ-UHFFFAOYSA-N
MW207.24 g/mol
LogP-0.33
Rot. Bonds3

About 2-butylimino-3,5-dihydropurin-6-one

2-butylimino-3,5-dihydropurin-6-one (PubChem CID 135815421) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 2-butylimino-3,5-dihydropurin-6-one.

Molecular Properties

Compound Name2-butylimino-3,5-dihydropurin-6-one
PubChem CID135815421
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name2-butylimino-3,5-dihydropurin-6-one
SMILESCCCC/N=C1\NC(=O)C2N=CN=C2N1
InChIInChI=1S/C9H13N5O/c1-2-3-4-10-9-13-7-6(8(15)14-9)11-5-12-7/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14,15)
InChIKeyQRYCHODGHLXVNZ-UHFFFAOYSA-N
XLogP-0.33
TPSA78.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylimino-3,5-dihydropurin-6-one?
The IUPAC name of 2-butylimino-3,5-dihydropurin-6-one (CID 135815421) is 2-butylimino-3,5-dihydropurin-6-one.
What is the SMILES notation for 2-butylimino-3,5-dihydropurin-6-one?
The canonical SMILES for 2-butylimino-3,5-dihydropurin-6-one is CCCC/N=C1\NC(=O)C2N=CN=C2N1.
What is the InChIKey of 2-butylimino-3,5-dihydropurin-6-one?
The InChIKey is QRYCHODGHLXVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-2-3-4-10-9-13-7-6(8(15)14-9)11-5-12-7/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14,15).
What are the key properties of 2-butylimino-3,5-dihydropurin-6-one?
2-butylimino-3,5-dihydropurin-6-one has a molecular weight of 207.24 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylimino-3,5-dihydropurin-6-one is sourced from PubChem (CID 135815421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).