2-imino-9-(3-methylbutyl)-5H-purin-6-one

C10H15N5O — CID 135742594

IUPAC2-imino-9-(3-methylbutyl)-5H-purin-6-one
SMILES[H]/N=C1\N=C2C(N=CN2CCC(C)C)C(=O)N1
InChIInChI=1S/C10H15N5O/c1-6(2)3-4-15-5-12-7-8(15)13-10(11)14-9(7)16/h5-7H,3-4H2,1-2H3,(H2,11,14,16)
InChIKeyKCGCSSRDBBOEJP-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.21
Rot. Bonds3

About 2-imino-9-(3-methylbutyl)-5H-purin-6-one

2-imino-9-(3-methylbutyl)-5H-purin-6-one (PubChem CID 135742594) has the molecular formula C10H15N5O and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-imino-9-(3-methylbutyl)-5H-purin-6-one.

Molecular Properties

Compound Name2-imino-9-(3-methylbutyl)-5H-purin-6-one
PubChem CID135742594
Molecular FormulaC10H15N5O
Molecular Weight221.26 g/mol
Exact Mass221.13
IUPAC Name2-imino-9-(3-methylbutyl)-5H-purin-6-one
SMILES[H]/N=C1\N=C2C(N=CN2CCC(C)C)C(=O)N1
InChIInChI=1S/C10H15N5O/c1-6(2)3-4-15-5-12-7-8(15)13-10(11)14-9(7)16/h5-7H,3-4H2,1-2H3,(H2,11,14,16)
InChIKeyKCGCSSRDBBOEJP-UHFFFAOYSA-N
XLogP0.21
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.21
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-(3-methylbutyl)-5H-purin-6-one?
The IUPAC name of 2-imino-9-(3-methylbutyl)-5H-purin-6-one (CID 135742594) is 2-imino-9-(3-methylbutyl)-5H-purin-6-one.
What is the SMILES notation for 2-imino-9-(3-methylbutyl)-5H-purin-6-one?
The canonical SMILES for 2-imino-9-(3-methylbutyl)-5H-purin-6-one is [H]/N=C1\N=C2C(N=CN2CCC(C)C)C(=O)N1.
What is the InChIKey of 2-imino-9-(3-methylbutyl)-5H-purin-6-one?
The InChIKey is KCGCSSRDBBOEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O/c1-6(2)3-4-15-5-12-7-8(15)13-10(11)14-9(7)16/h5-7H,3-4H2,1-2H3,(H2,11,14,16).
What are the key properties of 2-imino-9-(3-methylbutyl)-5H-purin-6-one?
2-imino-9-(3-methylbutyl)-5H-purin-6-one has a molecular weight of 221.26 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-9-(3-methylbutyl)-5H-purin-6-one is sourced from PubChem (CID 135742594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).