8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione

C14H23N5O2 — CID 3725884

IUPAC8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC
InChIInChI=1S/C14H23N5O2/c1-5-7-8-15-13-16-11-10(19(13)9-6-2)12(20)18(4)14(21)17(11)3/h5-9H2,1-4H3,(H,15,16)
InChIKeyLEWHZXXUFBAORR-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.06
Rot. Bonds6

About 8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione

8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione (PubChem CID 3725884) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione
PubChem CID3725884
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC
InChIInChI=1S/C14H23N5O2/c1-5-7-8-15-13-16-11-10(19(13)9-6-2)12(20)18(4)14(21)17(11)3/h5-9H2,1-4H3,(H,15,16)
InChIKeyLEWHZXXUFBAORR-UHFFFAOYSA-N
XLogP1.06
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione (CID 3725884) is 8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione is CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC.
What is the InChIKey of 8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione?
The InChIKey is LEWHZXXUFBAORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-5-7-8-15-13-16-11-10(19(13)9-6-2)12(20)18(4)14(21)17(11)3/h5-9H2,1-4H3,(H,15,16).
What are the key properties of 8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione?
8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione has a molecular weight of 293.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butylamino)-1,3-dimethyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 3725884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).