9-(4-methoxyphenyl)-1H-purin-6-one

C12H10N4O2 — CID 135491131

IUPAC9-(4-methoxyphenyl)-1H-purin-6-one
SMILESCOc1ccc(-n2cnc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C12H10N4O2/c1-18-9-4-2-8(3-5-9)16-7-15-10-11(16)13-6-14-12(10)17/h2-7H,1H3,(H,13,14,17)
InChIKeyXEXCKNIENQDFRI-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.12
Rot. Bonds2

About 9-(4-methoxyphenyl)-1H-purin-6-one

9-(4-methoxyphenyl)-1H-purin-6-one (PubChem CID 135491131) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-1H-purin-6-one.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-1H-purin-6-one
PubChem CID135491131
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name9-(4-methoxyphenyl)-1H-purin-6-one
SMILESCOc1ccc(-n2cnc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C12H10N4O2/c1-18-9-4-2-8(3-5-9)16-7-15-10-11(16)13-6-14-12(10)17/h2-7H,1H3,(H,13,14,17)
InChIKeyXEXCKNIENQDFRI-UHFFFAOYSA-N
XLogP1.12
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-1H-purin-6-one?
The IUPAC name of 9-(4-methoxyphenyl)-1H-purin-6-one (CID 135491131) is 9-(4-methoxyphenyl)-1H-purin-6-one.
What is the SMILES notation for 9-(4-methoxyphenyl)-1H-purin-6-one?
The canonical SMILES for 9-(4-methoxyphenyl)-1H-purin-6-one is COc1ccc(-n2cnc3c(=O)[nH]cnc32)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-1H-purin-6-one?
The InChIKey is XEXCKNIENQDFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-18-9-4-2-8(3-5-9)16-7-15-10-11(16)13-6-14-12(10)17/h2-7H,1H3,(H,13,14,17).
What are the key properties of 9-(4-methoxyphenyl)-1H-purin-6-one?
9-(4-methoxyphenyl)-1H-purin-6-one has a molecular weight of 242.24 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-1H-purin-6-one is sourced from PubChem (CID 135491131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).