7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C22H18FN5O3 — CID 4527780

IUPAC7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-n2c(-c3ccc(F)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C22H18FN5O3/c1-25-19-18(20(29)26(2)22(25)30)27-12-17(13-7-9-14(23)10-8-13)28(21(27)24-19)15-5-4-6-16(11-15)31-3/h4-12H,1-3H3
InChIKeyIIRVYKJPSZGNFD-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.49
Rot. Bonds3

About 7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4527780) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4527780
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-n2c(-c3ccc(F)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C22H18FN5O3/c1-25-19-18(20(29)26(2)22(25)30)27-12-17(13-7-9-14(23)10-8-13)28(21(27)24-19)15-5-4-6-16(11-15)31-3/h4-12H,1-3H3
InChIKeyIIRVYKJPSZGNFD-UHFFFAOYSA-N
XLogP2.49
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1045154
7-(4-fluorophenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1045155
7-(4-methoxyphenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1202724
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572
7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
6-(3-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3827451
6-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4655266
6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 5301804
6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 5033350
6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16812097
2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623811

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 4527780) is 7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is COc1cccc(-n2c(-c3ccc(F)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1.
What is the InChIKey of 7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is IIRVYKJPSZGNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-25-19-18(20(29)26(2)22(25)30)27-12-17(13-7-9-14(23)10-8-13)28(21(27)24-19)15-5-4-6-16(11-15)31-3/h4-12H,1-3H3.
What are the key properties of 7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 419.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4527780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).