2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one

C18H12ClFN4O — CID 135709057

IUPAC2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
SMILESO=c1[nH]c(-c2cccc(Cl)c2)nc2ncn(Cc3ccccc3F)c12
InChIInChI=1S/C18H12ClFN4O/c19-13-6-3-5-11(8-13)16-22-17-15(18(25)23-16)24(10-21-17)9-12-4-1-2-7-14(12)20/h1-8,10H,9H2,(H,22,23,25)
InChIKeyFNMIMVAFKCUPHY-UHFFFAOYSA-N
MW354.77 g/mol
LogP3.63
Rot. Bonds3

About 2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one

2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one (PubChem CID 135709057) has the molecular formula C18H12ClFN4O and a molecular weight of 354.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
PubChem CID135709057
Molecular FormulaC18H12ClFN4O
Molecular Weight354.77 g/mol
Exact Mass354.07
IUPAC Name2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
SMILESO=c1[nH]c(-c2cccc(Cl)c2)nc2ncn(Cc3ccccc3F)c12
InChIInChI=1S/C18H12ClFN4O/c19-13-6-3-5-11(8-13)16-22-17-15(18(25)23-16)24(10-21-17)9-12-4-1-2-7-14(12)20/h1-8,10H,9H2,(H,22,23,25)
InChIKeyFNMIMVAFKCUPHY-UHFFFAOYSA-N
XLogP3.63
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one (CID 135709057) is 2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one is O=c1[nH]c(-c2cccc(Cl)c2)nc2ncn(Cc3ccccc3F)c12.
What is the InChIKey of 2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one?
The InChIKey is FNMIMVAFKCUPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O/c19-13-6-3-5-11(8-13)16-22-17-15(18(25)23-16)24(10-21-17)9-12-4-1-2-7-14(12)20/h1-8,10H,9H2,(H,22,23,25).
What are the key properties of 2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one?
2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one has a molecular weight of 354.77 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135709057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).