(9-benzyl-2-methoxypurin-6-yl)-phenylmethanone

C20H16N4O2 — CID 166453691

IUPAC(9-benzyl-2-methoxypurin-6-yl)-phenylmethanone
SMILESCOc1nc(C(=O)c2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H16N4O2/c1-26-20-22-16(18(25)15-10-6-3-7-11-15)17-19(23-20)24(13-21-17)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKeyWETBMRXLUIPQOR-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.11
Rot. Bonds5

About (9-benzyl-2-methoxypurin-6-yl)-phenylmethanone

(9-benzyl-2-methoxypurin-6-yl)-phenylmethanone (PubChem CID 166453691) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (9-benzyl-2-methoxypurin-6-yl)-phenylmethanone.

Molecular Properties

Compound Name(9-benzyl-2-methoxypurin-6-yl)-phenylmethanone
PubChem CID166453691
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(9-benzyl-2-methoxypurin-6-yl)-phenylmethanone
SMILESCOc1nc(C(=O)c2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H16N4O2/c1-26-20-22-16(18(25)15-10-6-3-7-11-15)17-19(23-20)24(13-21-17)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKeyWETBMRXLUIPQOR-UHFFFAOYSA-N
XLogP3.11
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-2-methoxypurin-6-yl)-phenylmethanone?
The IUPAC name of (9-benzyl-2-methoxypurin-6-yl)-phenylmethanone (CID 166453691) is (9-benzyl-2-methoxypurin-6-yl)-phenylmethanone.
What is the SMILES notation for (9-benzyl-2-methoxypurin-6-yl)-phenylmethanone?
The canonical SMILES for (9-benzyl-2-methoxypurin-6-yl)-phenylmethanone is COc1nc(C(=O)c2ccccc2)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of (9-benzyl-2-methoxypurin-6-yl)-phenylmethanone?
The InChIKey is WETBMRXLUIPQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-26-20-22-16(18(25)15-10-6-3-7-11-15)17-19(23-20)24(13-21-17)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3.
What are the key properties of (9-benzyl-2-methoxypurin-6-yl)-phenylmethanone?
(9-benzyl-2-methoxypurin-6-yl)-phenylmethanone has a molecular weight of 344.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-2-methoxypurin-6-yl)-phenylmethanone is sourced from PubChem (CID 166453691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).