2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione

C21H13Cl2FN4O3 — CID 16626511

IUPAC2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCn1c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)c2c1nc1oc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C21H13Cl2FN4O3/c1-26-18-17(19(29)28(21(26)30)9-13-14(22)3-2-4-15(13)23)27-10-16(31-20(27)25-18)11-5-7-12(24)8-6-11/h2-8,10H,9H2,1H3
InChIKeyGJGMGVULRIYYJM-UHFFFAOYSA-N
MW459.26 g/mol
LogP4.10
Rot. Bonds3

About 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione

2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 16626511) has the molecular formula C21H13Cl2FN4O3 and a molecular weight of 459.26 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID16626511
Molecular FormulaC21H13Cl2FN4O3
Molecular Weight459.26 g/mol
Exact Mass458.03
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCn1c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)c2c1nc1oc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C21H13Cl2FN4O3/c1-26-18-17(19(29)28(21(26)30)9-13-14(22)3-2-4-15(13)23)27-10-16(31-20(27)25-18)11-5-7-12(24)8-6-11/h2-8,10H,9H2,1H3
InChIKeyGJGMGVULRIYYJM-UHFFFAOYSA-N
XLogP4.10
TPSA74.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione with MolForge

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4971772
7-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18269560
4-methyl-2-[(4-methylphenyl)methyl]-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626122
2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626724
2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4870493
ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate
CID 4963115
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484879
2-[(2,6-dichlorophenyl)methyl]-4,7-dimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16811884
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 40962957
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 16618984
2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16614365
6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44894164

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione (CID 16626511) is 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione is Cn1c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)c2c1nc1oc(-c3ccc(F)cc3)cn12.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is GJGMGVULRIYYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN4O3/c1-26-18-17(19(29)28(21(26)30)9-13-14(22)3-2-4-15(13)23)27-10-16(31-20(27)25-18)11-5-7-12(24)8-6-11/h2-8,10H,9H2,1H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione?
2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 459.26 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 16626511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).