6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C22H17F2N5O3 — CID 35794921

IUPAC6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(-c4ccc(OC(F)F)cc4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C22H17F2N5O3/c1-26-18-17(19(30)27(2)22(26)31)28-12-16(13-6-4-3-5-7-13)29(21(28)25-18)14-8-10-15(11-9-14)32-20(23)24/h3-12,20H,1-2H3
InChIKeySLEIIKFCBCDRTL-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.94
Rot. Bonds4

About 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 35794921) has the molecular formula C22H17F2N5O3 and a molecular weight of 437.41 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID35794921
Molecular FormulaC22H17F2N5O3
Molecular Weight437.41 g/mol
Exact Mass437.13
IUPAC Name6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(-c4ccc(OC(F)F)cc4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C22H17F2N5O3/c1-26-18-17(19(30)27(2)22(26)31)28-12-16(13-6-4-3-5-7-13)29(21(28)25-18)14-8-10-15(11-9-14)32-20(23)24/h3-12,20H,1-2H3
InChIKeySLEIIKFCBCDRTL-UHFFFAOYSA-N
XLogP2.94
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3768877
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1045154
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597
7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1039534
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
7-(furan-2-yl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16761666
6-(2-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1383251
6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183580
4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16763287
7-(4-methoxyphenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1202724

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 35794921) is 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(-c4ccc(OC(F)F)cc4)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is SLEIIKFCBCDRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O3/c1-26-18-17(19(30)27(2)22(26)31)28-12-16(13-6-4-3-5-7-13)29(21(28)25-18)14-8-10-15(11-9-14)32-20(23)24/h3-12,20H,1-2H3.
What are the key properties of 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 437.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 35794921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).