2-(hexylamino)-1,7-dihydropurin-6-one

C11H17N5O — CID 135435089

IUPAC2-(hexylamino)-1,7-dihydropurin-6-one
SMILESCCCCCCNc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H17N5O/c1-2-3-4-5-6-12-11-15-9-8(10(17)16-11)13-7-14-9/h7H,2-6H2,1H3,(H3,12,13,14,15,16,17)
InChIKeyGKSZXMSYBGLUJH-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.64
Rot. Bonds6

About 2-(hexylamino)-1,7-dihydropurin-6-one

2-(hexylamino)-1,7-dihydropurin-6-one (PubChem CID 135435089) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(hexylamino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(hexylamino)-1,7-dihydropurin-6-one
PubChem CID135435089
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name2-(hexylamino)-1,7-dihydropurin-6-one
SMILESCCCCCCNc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H17N5O/c1-2-3-4-5-6-12-11-15-9-8(10(17)16-11)13-7-14-9/h7H,2-6H2,1H3,(H3,12,13,14,15,16,17)
InChIKeyGKSZXMSYBGLUJH-UHFFFAOYSA-N
XLogP1.64
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Theophylline
CID 2153
Guanine
CID 135398634
5-Aminoimidazole-4-carboxamide
CID 9679
Hypoxanthine
CID 135398638
Dacarbazine
CID 135398738
Enprofylline
CID 1676
7-Methylguanine
CID 135398679
3-Isobutyl-1-methylxanthine
CID 3758
6H-Purin-6-one, 2-amino-1,9-dihydro-, hydrochloride (1:1)
CID 135436483
1-Methylguanine
CID 70315
CID 790
CID 790
N-(6,7-dihydro-6-oxo-1H-purin-2-yl)acetamide
CID 135432176

Frequently Asked Questions

What is the IUPAC name of 2-(hexylamino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(hexylamino)-1,7-dihydropurin-6-one (CID 135435089) is 2-(hexylamino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(hexylamino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(hexylamino)-1,7-dihydropurin-6-one is CCCCCCNc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-(hexylamino)-1,7-dihydropurin-6-one?
The InChIKey is GKSZXMSYBGLUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-2-3-4-5-6-12-11-15-9-8(10(17)16-11)13-7-14-9/h7H,2-6H2,1H3,(H3,12,13,14,15,16,17).
What are the key properties of 2-(hexylamino)-1,7-dihydropurin-6-one?
2-(hexylamino)-1,7-dihydropurin-6-one has a molecular weight of 235.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135435089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).