6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C23H21ClN6O2 — CID 44903732

IUPAC6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc2n1-c1ccccc1N
InChIInChI=1S/C23H21ClN6O2/c1-13-14(2)30-19-20(26-22(30)29(13)18-7-5-4-6-17(18)25)27(3)23(32)28(21(19)31)12-15-8-10-16(24)11-9-15/h4-11H,12,25H2,1-3H3
InChIKeyNXKATYWNCPJWJS-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.04
Rot. Bonds3

About 6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 44903732) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID44903732
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc2n1-c1ccccc1N
InChIInChI=1S/C23H21ClN6O2/c1-13-14(2)30-19-20(26-22(30)29(13)18-7-5-4-6-17(18)25)27(3)23(32)28(21(19)31)12-15-8-10-16(24)11-9-15/h4-11H,12,25H2,1-3H3
InChIKeyNXKATYWNCPJWJS-UHFFFAOYSA-N
XLogP3.04
TPSA92.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminophenyl)-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16626477
2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623898
2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16811596
2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide
CID 6484601
2-ethyl-6-(2-ethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615744
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568
2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 3163168
6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16623938
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 6492636
4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16798013
2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610339

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 44903732) is 6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc2n1-c1ccccc1N.
What is the InChIKey of 6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is NXKATYWNCPJWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-13-14(2)30-19-20(26-22(30)29(13)18-7-5-4-6-17(18)25)27(3)23(32)28(21(19)31)12-15-8-10-16(24)11-9-15/h4-11H,12,25H2,1-3H3.
What are the key properties of 6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 448.91 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44903732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).