6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C21H16ClN5O2 — CID 16623828

IUPAC6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(Cl)cc1-n1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C21H16ClN5O2/c1-12-8-9-14(22)10-15(12)27-16(13-6-4-3-5-7-13)11-26-17-18(23-20(26)27)25(2)21(29)24-19(17)28/h3-11H,1-2H3,(H,24,28,29)
InChIKeyWQDBJNJBQZXGIN-UHFFFAOYSA-N
MW405.85 g/mol
LogP3.29
Rot. Bonds2

About 6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16623828) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16623828
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(Cl)cc1-n1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C21H16ClN5O2/c1-12-8-9-14(22)10-15(12)27-16(13-6-4-3-5-7-13)11-26-17-18(23-20(26)27)25(2)21(29)24-19(17)28/h3-11H,1-2H3,(H,24,28,29)
InChIKeyWQDBJNJBQZXGIN-UHFFFAOYSA-N
XLogP3.29
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 16623828) is 6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cc1ccc(Cl)cc1-n1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WQDBJNJBQZXGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c1-12-8-9-14(22)10-15(12)27-16(13-6-4-3-5-7-13)11-26-17-18(23-20(26)27)25(2)21(29)24-19(17)28/h3-11H,1-2H3,(H,24,28,29).
What are the key properties of 6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 405.85 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).