8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione

C12H19N5O2 — CID 82464143

IUPAC8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(C(C)N)n2C
InChIInChI=1S/C12H19N5O2/c1-4-5-6-17-10-8(11(18)15-12(17)19)16(3)9(14-10)7(2)13/h7H,4-6,13H2,1-3H3,(H,15,18,19)
InChIKeyBJVVQQIBPFMLDE-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.24
Rot. Bonds4

About 8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione

8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione (PubChem CID 82464143) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione
PubChem CID82464143
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(C(C)N)n2C
InChIInChI=1S/C12H19N5O2/c1-4-5-6-17-10-8(11(18)15-12(17)19)16(3)9(14-10)7(2)13/h7H,4-6,13H2,1-3H3,(H,15,18,19)
InChIKeyBJVVQQIBPFMLDE-UHFFFAOYSA-N
XLogP0.24
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
CID 82463947
8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 102549471
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
8-amino-3-ethyl-7-methylpurine-2,6-dione
CID 82463984
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
CID 55411870
3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione
CID 25339701

Frequently Asked Questions

What is the IUPAC name of 8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione (CID 82464143) is 8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(C(C)N)n2C.
What is the InChIKey of 8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione?
The InChIKey is BJVVQQIBPFMLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-4-5-6-17-10-8(11(18)15-12(17)19)16(3)9(14-10)7(2)13/h7H,4-6,13H2,1-3H3,(H,15,18,19).
What are the key properties of 8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione?
8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione has a molecular weight of 265.32 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 82464143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).