9-butyl-1-(chloromethyl)-3H-purine-2,6-dione

C10H13ClN4O2 — CID 143697275

IUPAC9-butyl-1-(chloromethyl)-3H-purine-2,6-dione
SMILESCCCCn1cnc2c(=O)n(CCl)c(=O)[nH]c21
InChIInChI=1S/C10H13ClN4O2/c1-2-3-4-14-6-12-7-8(14)13-10(17)15(5-11)9(7)16/h6H,2-5H2,1H3,(H,13,17)
InChIKeyDFDBEHWRLGWKCL-UHFFFAOYSA-N
MW256.69 g/mol
LogP0.88
Rot. Bonds4

About 9-butyl-1-(chloromethyl)-3H-purine-2,6-dione

9-butyl-1-(chloromethyl)-3H-purine-2,6-dione (PubChem CID 143697275) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is 9-butyl-1-(chloromethyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-butyl-1-(chloromethyl)-3H-purine-2,6-dione
PubChem CID143697275
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name9-butyl-1-(chloromethyl)-3H-purine-2,6-dione
SMILESCCCCn1cnc2c(=O)n(CCl)c(=O)[nH]c21
InChIInChI=1S/C10H13ClN4O2/c1-2-3-4-14-6-12-7-8(14)13-10(17)15(5-11)9(7)16/h6H,2-5H2,1H3,(H,13,17)
InChIKeyDFDBEHWRLGWKCL-UHFFFAOYSA-N
XLogP0.88
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-1-propyl-3H-purine-2,6-dione
CID 102076593
(2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate
CID 57281914
1-benzyl-7-butyl-3H-purine-2,6-dione
CID 101429168
1-benzyl-5-butylimidazo[4,5-c]quinolin-4-one
CID 3077022
3-(chloromethyl)-7-methylpurine-2,6-dione
CID 150670928
1-butyl-4,5-dimethylimidazole
CID 18671206
1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione
CID 57143620
3-butyl-6-chloro-5-methoxypyrimidin-4-one
CID 114585317
5-benzyl-3-butyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
CID 95919981
9-(3-methylbutyl)-3H-purine-2,6-dione
CID 57008768
2-amino-9-octyl-1H-purin-6-one
CID 135415590
1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione
CID 70421254

Frequently Asked Questions

What is the IUPAC name of 9-butyl-1-(chloromethyl)-3H-purine-2,6-dione?
The IUPAC name of 9-butyl-1-(chloromethyl)-3H-purine-2,6-dione (CID 143697275) is 9-butyl-1-(chloromethyl)-3H-purine-2,6-dione.
What is the SMILES notation for 9-butyl-1-(chloromethyl)-3H-purine-2,6-dione?
The canonical SMILES for 9-butyl-1-(chloromethyl)-3H-purine-2,6-dione is CCCCn1cnc2c(=O)n(CCl)c(=O)[nH]c21.
What is the InChIKey of 9-butyl-1-(chloromethyl)-3H-purine-2,6-dione?
The InChIKey is DFDBEHWRLGWKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-2-3-4-14-6-12-7-8(14)13-10(17)15(5-11)9(7)16/h6H,2-5H2,1H3,(H,13,17).
What are the key properties of 9-butyl-1-(chloromethyl)-3H-purine-2,6-dione?
9-butyl-1-(chloromethyl)-3H-purine-2,6-dione has a molecular weight of 256.69 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-1-(chloromethyl)-3H-purine-2,6-dione is sourced from PubChem (CID 143697275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).