1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione

C13H21N5O2 — CID 61463587

IUPAC1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione
SMILESCCC(C)C(C)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H21N5O2/c1-6-7(2)8(3)14-12-15-9-10(16-12)17(4)13(20)18(5)11(9)19/h7-8H,6H2,1-5H3,(H2,14,15,16)
InChIKeyOHFAEHDDEQWBBA-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.81
Rot. Bonds4

About 1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione

1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione (PubChem CID 61463587) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione
PubChem CID61463587
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione
SMILESCCC(C)C(C)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H21N5O2/c1-6-7(2)8(3)14-12-15-9-10(16-12)17(4)13(20)18(5)11(9)19/h7-8H,6H2,1-5H3,(H2,14,15,16)
InChIKeyOHFAEHDDEQWBBA-UHFFFAOYSA-N
XLogP0.81
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione (CID 61463587) is 1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione is CCC(C)C(C)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione?
The InChIKey is OHFAEHDDEQWBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-6-7(2)8(3)14-12-15-9-10(16-12)17(4)13(20)18(5)11(9)19/h7-8H,6H2,1-5H3,(H2,14,15,16).
What are the key properties of 1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione?
1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione is sourced from PubChem (CID 61463587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).