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

C12H19N5O2 — CID 61167628

IUPAC8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C12H19N5O2/c1-12(2,3)6-13-10-14-7-8(15-10)16(4)11(19)17(5)9(7)18/h6H2,1-5H3,(H2,13,14,15)
InChIKeyQTFZJCMPKIAVRJ-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.42
Rot. Bonds2

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

8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 61167628) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID61167628
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C12H19N5O2/c1-12(2,3)6-13-10-14-7-8(15-10)16(4)11(19)17(5)9(7)18/h6H2,1-5H3,(H2,13,14,15)
InChIKeyQTFZJCMPKIAVRJ-UHFFFAOYSA-N
XLogP0.42
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione (CID 61167628) is 8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(NCC(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of 8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is QTFZJCMPKIAVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-12(2,3)6-13-10-14-7-8(15-10)16(4)11(19)17(5)9(7)18/h6H2,1-5H3,(H2,13,14,15).
What are the key properties of 8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione?
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 265.32 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 61167628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).