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

C14H13FN4O — CID 135708894

IUPAC2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
SMILESCCc1nc2ncn(Cc3ccccc3F)c2c(=O)[nH]1
InChIInChI=1S/C14H13FN4O/c1-2-11-17-13-12(14(20)18-11)19(8-16-13)7-9-5-3-4-6-10(9)15/h3-6,8H,2,7H2,1H3,(H,17,18,20)
InChIKeyCYWQHRUMPPRSBB-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.87
Rot. Bonds3

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

2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one (PubChem CID 135708894) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
PubChem CID135708894
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
SMILESCCc1nc2ncn(Cc3ccccc3F)c2c(=O)[nH]1
InChIInChI=1S/C14H13FN4O/c1-2-11-17-13-12(14(20)18-11)19(8-16-13)7-9-5-3-4-6-10(9)15/h3-6,8H,2,7H2,1H3,(H,17,18,20)
InChIKeyCYWQHRUMPPRSBB-UHFFFAOYSA-N
XLogP1.87
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(2-fluorophenyl)methyl]-2-(methylaminomethyl)-1H-purin-6-one
CID 135708892
2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
CID 135709057
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
CID 135500073
2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135709068
7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
CID 135404915
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
7-benzyl-2-(2-phenylhydrazinyl)-1H-purin-6-one
CID 137235268
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
5,6-dichloro-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 114583259
6-chloro-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 114582406
6-[(2-fluorophenyl)methyl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
CID 39892488

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one (CID 135708894) is 2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one is CCc1nc2ncn(Cc3ccccc3F)c2c(=O)[nH]1.
What is the InChIKey of 2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one?
The InChIKey is CYWQHRUMPPRSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-2-11-17-13-12(14(20)18-11)19(8-16-13)7-9-5-3-4-6-10(9)15/h3-6,8H,2,7H2,1H3,(H,17,18,20).
What are the key properties of 2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one?
2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one has a molecular weight of 272.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135708894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).