4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C24H23N5O2 — CID 6492676

IUPAC4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(C)c(C)n2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc12
InChIInChI=1S/C24H23N5O2/c1-5-13-27-15(2)16(3)29-20-21(25-23(27)29)26(4)24(31)28(22(20)30)14-18-11-8-10-17-9-6-7-12-19(17)18/h5-12H,1,13-14H2,2-4H3
InChIKeyGKYLZXFSDSNGKS-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.15
Rot. Bonds4

About 4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 6492676) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID6492676
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(C)c(C)n2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc12
InChIInChI=1S/C24H23N5O2/c1-5-13-27-15(2)16(3)29-20-21(25-23(27)29)26(4)24(31)28(22(20)30)14-18-11-8-10-17-9-6-7-12-19(17)18/h5-12H,1,13-14H2,2-4H3
InChIKeyGKYLZXFSDSNGKS-UHFFFAOYSA-N
XLogP3.15
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
6-ethyl-4,7,8-trimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 3163148
4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613910
4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16798013
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568
2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16614365
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892259
6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 41366125
4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
CID 16626487

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 6492676) is 4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(C)c(C)n2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc12.
What is the InChIKey of 4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is GKYLZXFSDSNGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-5-13-27-15(2)16(3)29-20-21(25-23(27)29)26(4)24(31)28(22(20)30)14-18-11-8-10-17-9-6-7-12-19(17)18/h5-12H,1,13-14H2,2-4H3.
What are the key properties of 4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 413.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6492676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).