8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione

C14H22N4O2 — CID 153310945

IUPAC8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
SMILESCCCN1C(=O)C2N=C(C(C)(C)C)N=C2N(CC)C1=O
InChIInChI=1S/C14H22N4O2/c1-6-8-18-11(19)9-10(17(7-2)13(18)20)16-12(15-9)14(3,4)5/h9H,6-8H2,1-5H3
InChIKeyNRQZQIIGEVMPQD-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.91
Rot. Bonds3

About 8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione

8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione (PubChem CID 153310945) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
PubChem CID153310945
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
SMILESCCCN1C(=O)C2N=C(C(C)(C)C)N=C2N(CC)C1=O
InChIInChI=1S/C14H22N4O2/c1-6-8-18-11(19)9-10(17(7-2)13(18)20)16-12(15-9)14(3,4)5/h9H,6-8H2,1-5H3
InChIKeyNRQZQIIGEVMPQD-UHFFFAOYSA-N
XLogP1.91
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
3-Isobutyl-5-methylxanthine
CID 129777890
1,3,5-Trimethylxanthine
CID 132276782
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870923
7-Imino-8-(2-methylpropyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-5-one
CID 54462037
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
CID 58099827
1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione?
The IUPAC name of 8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione (CID 153310945) is 8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione.
What is the SMILES notation for 8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione?
The canonical SMILES for 8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione is CCCN1C(=O)C2N=C(C(C)(C)C)N=C2N(CC)C1=O.
What is the InChIKey of 8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione?
The InChIKey is NRQZQIIGEVMPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-6-8-18-11(19)9-10(17(7-2)13(18)20)16-12(15-9)14(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione?
8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione has a molecular weight of 278.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione is sourced from PubChem (CID 153310945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).