6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C14H21N5O2 — CID 73280924

IUPAC6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCN1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C
InChIInChI=1S/C14H21N5O2/c1-5-6-7-18-8(2)9(3)19-10-11(15-13(18)19)17(4)14(21)16-12(10)20/h10-11H,5-7H2,1-4H3,(H,16,20,21)
InChIKeyQXWWWPQHPWVOOD-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.90
Rot. Bonds3

About 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73280924) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73280924
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCN1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C
InChIInChI=1S/C14H21N5O2/c1-5-6-7-18-8(2)9(3)19-10-11(15-13(18)19)17(4)14(21)16-12(10)20/h10-11H,5-7H2,1-4H3,(H,16,20,21)
InChIKeyQXWWWPQHPWVOOD-UHFFFAOYSA-N
XLogP0.90
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
8-amino-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 10467447
3-Methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 11521330
8-Bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 44508178
2-[8-(Dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 45053504
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide
CID 53237794
N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
CID 53237796
3,8-Dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 72738039
4,6,7-Trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73165284
4,7-Dimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73256962
4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
4,7,8-Trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73280924) is 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCCN1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C.
What is the InChIKey of 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is QXWWWPQHPWVOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-5-6-7-18-8(2)9(3)19-10-11(15-13(18)19)17(4)14(21)16-12(10)20/h10-11H,5-7H2,1-4H3,(H,16,20,21).
What are the key properties of 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 291.36 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73280924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).