1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione

C10H16N4O2 — CID 139494799

IUPAC1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione
SMILESCN1C=NC2NC(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C10H16N4O2/c1-10(2,3)14-8(15)6-7(12-9(14)16)11-5-13(6)4/h5-7H,1-4H3,(H,12,16)
InChIKeyPEQGDOYUMYCLAL-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.01
Rot. Bonds

About 1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione

1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione (PubChem CID 139494799) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione
PubChem CID139494799
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione
SMILESCN1C=NC2NC(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C10H16N4O2/c1-10(2,3)14-8(15)6-7(12-9(14)16)11-5-13(6)4/h5-7H,1-4H3,(H,12,16)
InChIKeyPEQGDOYUMYCLAL-UHFFFAOYSA-N
XLogP0.01
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione?
The IUPAC name of 1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione (CID 139494799) is 1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione is CN1C=NC2NC(=O)N(C(C)(C)C)C(=O)C21.
What is the InChIKey of 1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione?
The InChIKey is PEQGDOYUMYCLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-10(2,3)14-8(15)6-7(12-9(14)16)11-5-13(6)4/h5-7H,1-4H3,(H,12,16).
What are the key properties of 1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione?
1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione has a molecular weight of 224.26 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 139494799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).