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

C20H22ClN5O2 — CID 7585729

IUPAC2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C20H22ClN5O2/c1-5-6-9-24-18(27)16-17(23(4)20(24)28)22-19-25(16)11-13(3)26(19)14-8-7-12(2)15(21)10-14/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyFIRKVABTFVODAC-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.21
Rot. Bonds4

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

2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 7585729) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID7585729
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C20H22ClN5O2/c1-5-6-9-24-18(27)16-17(23(4)20(24)28)22-19-25(16)11-13(3)26(19)14-8-7-12(2)15(21)10-14/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyFIRKVABTFVODAC-UHFFFAOYSA-N
XLogP3.21
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 7585729) is 2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is CCCCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)cn23)n(C)c1=O.
What is the InChIKey of 2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FIRKVABTFVODAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-5-6-9-24-18(27)16-17(23(4)20(24)28)22-19-25(16)11-13(3)26(19)14-8-7-12(2)15(21)10-14/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of 2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 399.88 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7585729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).