6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C16H21N5O2 — CID 16616144

IUPAC6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(C(C)CC)c(C)cn23)n(C)c1=O
InChIInChI=1S/C16H21N5O2/c1-6-8-19-14(22)12-13(18(5)16(19)23)17-15-20(12)9-11(4)21(15)10(3)7-2/h6,9-10H,1,7-8H2,2-5H3
InChIKeySGGIAIHEYYIVCA-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.61
Rot. Bonds4

About 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16616144) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16616144
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(C(C)CC)c(C)cn23)n(C)c1=O
InChIInChI=1S/C16H21N5O2/c1-6-8-19-14(22)12-13(18(5)16(19)23)17-15-20(12)9-11(4)21(15)10(3)7-2/h6,9-10H,1,7-8H2,2-5H3
InChIKeySGGIAIHEYYIVCA-UHFFFAOYSA-N
XLogP1.61
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione with MolForge

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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-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805011
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-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
6-(2-methoxyphenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16797997
6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613902
4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484869
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 7520727
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione
CID 7520614
7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16812080

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 16616144) is 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3n(C(C)CC)c(C)cn23)n(C)c1=O.
What is the InChIKey of 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is SGGIAIHEYYIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-6-8-19-14(22)12-13(18(5)16(19)23)17-15-20(12)9-11(4)21(15)10(3)7-2/h6,9-10H,1,7-8H2,2-5H3.
What are the key properties of 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 315.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16616144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).