6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione

C19H21N5O2 — CID 71546969

IUPAC6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C19H21N5O2/c1-4-5-10-23-14(13-9-7-6-8-12(13)2)11-24-15-16(20-18(23)24)22(3)19(26)21-17(15)25/h6-9,11H,4-5,10H2,1-3H3,(H,21,25,26)
InChIKeyKCEWOOVCWCPFCY-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.45
Rot. Bonds4

About 6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione

6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 71546969) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID71546969
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C19H21N5O2/c1-4-5-10-23-14(13-9-7-6-8-12(13)2)11-24-15-16(20-18(23)24)22(3)19(26)21-17(15)25/h6-9,11H,4-5,10H2,1-3H3,(H,21,25,26)
InChIKeyKCEWOOVCWCPFCY-UHFFFAOYSA-N
XLogP2.45
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.45
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-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione (CID 71546969) is 6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione is CCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is KCEWOOVCWCPFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-4-5-10-23-14(13-9-7-6-8-12(13)2)11-24-15-16(20-18(23)24)22(3)19(26)21-17(15)25/h6-9,11H,4-5,10H2,1-3H3,(H,21,25,26).
What are the key properties of 6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 351.41 g/mol, XLogP of 2.45, 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-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 71546969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).