8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione

C25H25N5O2 — CID 16765140

IUPAC8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCc1c(-c2ccccc2)n(-c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C25H25N5O2/c1-4-5-16-19-20(17-12-8-6-9-13-17)29(18-14-10-7-11-15-18)24-26-22-21(30(19)24)23(31)28(3)25(32)27(22)2/h6-15H,4-5,16H2,1-3H3
InChIKeyXBCSNLQFTNSPKA-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.69
Rot. Bonds5

About 8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione

8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16765140) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16765140
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCc1c(-c2ccccc2)n(-c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C25H25N5O2/c1-4-5-16-19-20(17-12-8-6-9-13-17)29(18-14-10-7-11-15-18)24-26-22-21(30(19)24)23(31)28(3)25(32)27(22)2/h6-15H,4-5,16H2,1-3H3
InChIKeyXBCSNLQFTNSPKA-UHFFFAOYSA-N
XLogP3.69
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione (CID 16765140) is 8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione is CCCCc1c(-c2ccccc2)n(-c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12.
What is the InChIKey of 8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XBCSNLQFTNSPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-4-5-16-19-20(17-12-8-6-9-13-17)29(18-14-10-7-11-15-18)24-26-22-21(30(19)24)23(31)28(3)25(32)27(22)2/h6-15H,4-5,16H2,1-3H3.
What are the key properties of 8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione?
8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 427.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16765140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).