6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C18H19N5O2 — CID 3069971

IUPAC6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C18H19N5O2/c1-3-4-10-22-13(12-8-6-5-7-9-12)11-23-14-15(19-17(22)23)21(2)18(25)20-16(14)24/h5-9,11H,3-4,10H2,1-2H3,(H,20,24,25)
InChIKeyWFEZMDMNDVDXDW-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.14
Rot. Bonds4

About 6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3069971) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3069971
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C18H19N5O2/c1-3-4-10-22-13(12-8-6-5-7-9-12)11-23-14-15(19-17(22)23)21(2)18(25)20-16(14)24/h5-9,11H,3-4,10H2,1-2H3,(H,20,24,25)
InChIKeyWFEZMDMNDVDXDW-UHFFFAOYSA-N
XLogP2.14
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 3069971) is 6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCCCn1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WFEZMDMNDVDXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-3-4-10-22-13(12-8-6-5-7-9-12)11-23-14-15(19-17(22)23)21(2)18(25)20-16(14)24/h5-9,11H,3-4,10H2,1-2H3,(H,20,24,25).
What are the key properties of 6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 337.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3069971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).