3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile

C23H23N5O4 — CID 129112978

IUPAC3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile
SMILESCN1C(=O)N(CCCO)C(=O)C2C1N=C(Oc1cccc(C#N)c1)N2Cc1ccccc1
InChIInChI=1S/C23H23N5O4/c1-26-20-19(21(30)27(23(26)31)11-6-12-29)28(15-16-7-3-2-4-8-16)22(25-20)32-18-10-5-9-17(13-18)14-24/h2-5,7-10,13,19-20,29H,6,11-12,15H2,1H3
InChIKeyZFKNYRCFQXPXJB-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.78
Rot. Bonds6

About 3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile

3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile (PubChem CID 129112978) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile
PubChem CID129112978
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile
SMILESCN1C(=O)N(CCCO)C(=O)C2C1N=C(Oc1cccc(C#N)c1)N2Cc1ccccc1
InChIInChI=1S/C23H23N5O4/c1-26-20-19(21(30)27(23(26)31)11-6-12-29)28(15-16-7-3-2-4-8-16)22(25-20)32-18-10-5-9-17(13-18)14-24/h2-5,7-10,13,19-20,29H,6,11-12,15H2,1H3
InChIKeyZFKNYRCFQXPXJB-UHFFFAOYSA-N
XLogP1.78
TPSA109.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile?
The IUPAC name of 3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile (CID 129112978) is 3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile is CN1C(=O)N(CCCO)C(=O)C2C1N=C(Oc1cccc(C#N)c1)N2Cc1ccccc1.
What is the InChIKey of 3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile?
The InChIKey is ZFKNYRCFQXPXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-26-20-19(21(30)27(23(26)31)11-6-12-29)28(15-16-7-3-2-4-8-16)22(25-20)32-18-10-5-9-17(13-18)14-24/h2-5,7-10,13,19-20,29H,6,11-12,15H2,1H3.
What are the key properties of 3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile?
3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile has a molecular weight of 433.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile is sourced from PubChem (CID 129112978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).