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

C16H12ClFN4O3 — CID 4971772

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1cn2c(nc3c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n3C)o1
InChIInChI=1S/C16H12ClFN4O3/c1-8-6-21-12-13(19-15(21)25-8)20(2)16(24)22(14(12)23)7-9-10(17)4-3-5-11(9)18/h3-6H,7H2,1-2H3
InChIKeyWSVDNQPNDMFCFM-UHFFFAOYSA-N
MW362.75 g/mol
LogP2.09
Rot. Bonds2

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

2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 4971772) has the molecular formula C16H12ClFN4O3 and a molecular weight of 362.75 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID4971772
Molecular FormulaC16H12ClFN4O3
Molecular Weight362.75 g/mol
Exact Mass362.06
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1cn2c(nc3c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n3C)o1
InChIInChI=1S/C16H12ClFN4O3/c1-8-6-21-12-13(19-15(21)25-8)20(2)16(24)22(14(12)23)7-9-10(17)4-3-5-11(9)18/h3-6H,7H2,1-2H3
InChIKeyWSVDNQPNDMFCFM-UHFFFAOYSA-N
XLogP2.09
TPSA74.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4870493
2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626511
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484879
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
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 3902792
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 16855045
2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16810790
7-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18269560
3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3943045
4-methyl-2-[(4-methylphenyl)methyl]-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626122
(7R)-9-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106284
2-[(2,6-dichlorophenyl)methyl]-4,7-dimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16811884

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione (CID 4971772) is 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione is Cc1cn2c(nc3c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n3C)o1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is WSVDNQPNDMFCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O3/c1-8-6-21-12-13(19-15(21)25-8)20(2)16(24)22(14(12)23)7-9-10(17)4-3-5-11(9)18/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 362.75 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 4971772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).