6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C14H21N5O2 — CID 74476857

IUPAC6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCC(C)N1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C
InChIInChI=1S/C14H21N5O2/c1-6-7(2)18-8(3)9(4)19-10-11(15-13(18)19)17(5)14(21)16-12(10)20/h7,10-11H,6H2,1-5H3,(H,16,20,21)
InChIKeyIHPAZSKFUOWRQB-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.90
Rot. Bonds2

About 6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 74476857) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID74476857
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCC(C)N1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C
InChIInChI=1S/C14H21N5O2/c1-6-7(2)18-8(3)9(4)19-10-11(15-13(18)19)17(5)14(21)16-12(10)20/h7,10-11H,6H2,1-5H3,(H,16,20,21)
InChIKeyIHPAZSKFUOWRQB-UHFFFAOYSA-N
XLogP0.90
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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-butan-2-yl-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
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-[2-(diethylamino)ethyl]propanamide
CID 136436513
N-(2-acetamidoethyl)-3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)propanamide
CID 136445991
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-ethylpropanamide
CID 136477481
3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione
CID 137418846
1-tert-butyl-7-methyl-4,5-dihydro-3H-purine-2,6-dione
CID 139494799
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
1,3-Dimethyl-8-piperazinyl-1,3,4,5-tetrahydropurine-2,6-dione
CID 16637311

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 74476857) is 6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCC(C)N1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C.
What is the InChIKey of 6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is IHPAZSKFUOWRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-6-7(2)18-8(3)9(4)19-10-11(15-13(18)19)17(5)14(21)16-12(10)20/h7,10-11H,6H2,1-5H3,(H,16,20,21).
What are the key properties of 6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-butan-2-yl-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, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 74476857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).