7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione

C12H21N5O2 — CID 78303122

IUPAC7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C(N(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H21N5O2/c1-5-6-7-17-8-9(13-11(17)15(2)3)16(4)12(19)14-10(8)18/h8-9H,5-7H2,1-4H3,(H,14,18,19)
InChIKeyGGCPDVCKCNBLCZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.10
Rot. Bonds3

About 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione

7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78303122) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78303122
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C(N(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H21N5O2/c1-5-6-7-17-8-9(13-11(17)15(2)3)16(4)12(19)14-10(8)18/h8-9H,5-7H2,1-4H3,(H,14,18,19)
InChIKeyGGCPDVCKCNBLCZ-UHFFFAOYSA-N
XLogP-0.10
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1,3,4,5-Tetrahydropurine-2,6-dione
CID 9855531
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
5-Methylxanthine
CID 129720323
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
1-(5-Fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 118505248
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613

Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78303122) is 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione is CCCCN1C(N(C)C)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is GGCPDVCKCNBLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-5-6-7-17-8-9(13-11(17)15(2)3)16(4)12(19)14-10(8)18/h8-9H,5-7H2,1-4H3,(H,14,18,19).
What are the key properties of 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione?
7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 267.33 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).