6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C20H14ClN5O2 — CID 4894417

IUPAC6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n(-c3cccc(Cl)c3)c(-c3ccccc3)cn21
InChIInChI=1S/C20H14ClN5O2/c1-24-17-16(18(27)23-20(24)28)25-11-15(12-6-3-2-4-7-12)26(19(25)22-17)14-9-5-8-13(21)10-14/h2-11H,1H3,(H,23,27,28)
InChIKeyFJISULJDVUTAQW-UHFFFAOYSA-N
MW391.82 g/mol
LogP2.99
Rot. Bonds2

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

6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4894417) has the molecular formula C20H14ClN5O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4894417
Molecular FormulaC20H14ClN5O2
Molecular Weight391.82 g/mol
Exact Mass391.08
IUPAC Name6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n(-c3cccc(Cl)c3)c(-c3ccccc3)cn21
InChIInChI=1S/C20H14ClN5O2/c1-24-17-16(18(27)23-20(24)28)25-11-15(12-6-3-2-4-7-12)26(19(25)22-17)14-9-5-8-13(21)10-14/h2-11H,1H3,(H,23,27,28)
InChIKeyFJISULJDVUTAQW-UHFFFAOYSA-N
XLogP2.99
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623828
6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
CID 16812064
6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623802
6-(3-chlorophenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018389
6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 91901187
6-[2-(diethylamino)ethyl]-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 4970666
6-(3-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3827451
6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4971517
4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 4886803
6-(2-hydroxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4886508
6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1039534
6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4891461

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 4894417) is 6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)[nH]c(=O)c2c1nc1n(-c3cccc(Cl)c3)c(-c3ccccc3)cn21.
What is the InChIKey of 6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FJISULJDVUTAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O2/c1-24-17-16(18(27)23-20(24)28)25-11-15(12-6-3-2-4-7-12)26(19(25)22-17)14-9-5-8-13(21)10-14/h2-11H,1H3,(H,23,27,28).
What are the key properties of 6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 391.82 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4894417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).