8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C14H12ClFN4O2 — CID 573058

IUPAC8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C14H12ClFN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3
InChIKeyMJPHWHYVQFDTNS-UHFFFAOYSA-N
MW322.73 g/mol
LogP1.27
Rot. Bonds2

About 8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 573058) has the molecular formula C14H12ClFN4O2 and a molecular weight of 322.73 g/mol. Its IUPAC name is 8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID573058
Molecular FormulaC14H12ClFN4O2
Molecular Weight322.73 g/mol
Exact Mass322.06
IUPAC Name8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C14H12ClFN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3
InChIKeyMJPHWHYVQFDTNS-UHFFFAOYSA-N
XLogP1.27
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638
7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4280650
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220606
8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220599
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 892910
8-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220605
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 25334743
7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 27912028
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 573058) is 8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2Cc2ccccc2F)n(C)c1=O.
What is the InChIKey of 8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MJPHWHYVQFDTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3.
What are the key properties of 8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 322.73 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 573058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).