6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C17H25N5O2 — CID 16805011

IUPAC6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(=O)c2c(nc3n(C(C)CC)c(C)cn23)n(C)c1=O
InChIInChI=1S/C17H25N5O2/c1-6-8-9-20-15(23)13-14(19(5)17(20)24)18-16-21(13)10-12(4)22(16)11(3)7-2/h10-11H,6-9H2,1-5H3
InChIKeyANDVIBWENLCLQE-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.23
Rot. Bonds5

About 6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16805011) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16805011
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(=O)c2c(nc3n(C(C)CC)c(C)cn23)n(C)c1=O
InChIInChI=1S/C17H25N5O2/c1-6-8-9-20-15(23)13-14(19(5)17(20)24)18-16-21(13)10-12(4)22(16)11(3)7-2/h10-11H,6-9H2,1-5H3
InChIKeyANDVIBWENLCLQE-UHFFFAOYSA-N
XLogP2.23
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2S)-butan-2-yl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 92949327
6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16616144
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 41418104
6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610172
2-(3-hydroxypropyl)-4,7-dimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492188
2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetamide
CID 16626865
2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 7520567
6-ethyl-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162624
6-ethyl-4,7-dimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 16615714
4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484869
4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41418053

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16805011) is 6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is CCCCn1c(=O)c2c(nc3n(C(C)CC)c(C)cn23)n(C)c1=O.
What is the InChIKey of 6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ANDVIBWENLCLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-6-8-9-20-15(23)13-14(19(5)17(20)24)18-16-21(13)10-12(4)22(16)11(3)7-2/h10-11H,6-9H2,1-5H3.
What are the key properties of 6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 331.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16805011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).