8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione

C13H22N6O2 — CID 3851958

IUPAC8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H22N6O2/c1-8(2)19-9-10(18(5)13(21)16-11(9)20)15-12(19)14-6-7-17(3)4/h8H,6-7H2,1-5H3,(H,14,15)(H,16,20,21)
InChIKeyCKASMQBIKXCDAO-UHFFFAOYSA-N
MW294.36 g/mol
LogP-0.02
Rot. Bonds5

About 8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione

8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 3851958) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione
PubChem CID3851958
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H22N6O2/c1-8(2)19-9-10(18(5)13(21)16-11(9)20)15-12(19)14-6-7-17(3)4/h8H,6-7H2,1-5H3,(H,14,15)(H,16,20,21)
InChIKeyCKASMQBIKXCDAO-UHFFFAOYSA-N
XLogP-0.02
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-butyl-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
CID 663235
8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464051
8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 5235990
8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3825464
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
8-amino-7-[(2R)-butan-2-yl]-3-methylpurine-2,6-dione
CID 776144
8-(4-ethylpiperazin-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 3159065
8-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 25357647
7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 42476703
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide
CID 91901173
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione (CID 3851958) is 8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione is CC(C)n1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is CKASMQBIKXCDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-8(2)19-9-10(18(5)13(21)16-11(9)20)15-12(19)14-6-7-17(3)4/h8H,6-7H2,1-5H3,(H,14,15)(H,16,20,21).
What are the key properties of 8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione?
8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 294.36 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 3851958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).