7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione

C23H20ClN5O2 — CID 1045591

IUPAC7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCc4ccccc4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O
InChIInChI=1S/C23H20ClN5O2/c1-26-20-19(21(30)27(2)23(26)31)29-14-18(16-8-10-17(24)11-9-16)28(22(29)25-20)13-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyNUKDBDQFNKQCCD-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.25
Rot. Bonds4

About 7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione

7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 1045591) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID1045591
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCc4ccccc4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O
InChIInChI=1S/C23H20ClN5O2/c1-26-20-19(21(30)27(2)23(26)31)29-14-18(16-8-10-17(24)11-9-16)28(22(29)25-20)13-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyNUKDBDQFNKQCCD-UHFFFAOYSA-N
XLogP3.25
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione (CID 1045591) is 7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(CCc4ccccc4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O.
What is the InChIKey of 7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is NUKDBDQFNKQCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-26-20-19(21(30)27(2)23(26)31)29-14-18(16-8-10-17(24)11-9-16)28(22(29)25-20)13-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 433.90 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1045591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).