4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile

C19H21N5O3 — CID 4792250

IUPAC4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile
SMILESCOCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C19H21N5O3/c1-12(2)11-24-17-15(18(25)22-19(24)26)23(8-9-27-3)16(21-17)14-6-4-13(10-20)5-7-14/h4-7,12H,8-9,11H2,1-3H3,(H,22,25,26)
InChIKeyQZBZNIPUGJBQAS-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.73
Rot. Bonds6

About 4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile

4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile (PubChem CID 4792250) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile
PubChem CID4792250
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile
SMILESCOCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C19H21N5O3/c1-12(2)11-24-17-15(18(25)22-19(24)26)23(8-9-27-3)16(21-17)14-6-4-13(10-20)5-7-14/h4-7,12H,8-9,11H2,1-3H3,(H,22,25,26)
InChIKeyQZBZNIPUGJBQAS-UHFFFAOYSA-N
XLogP1.73
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile?
The IUPAC name of 4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile (CID 4792250) is 4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile.
What is the SMILES notation for 4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile?
The canonical SMILES for 4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile is COCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C.
What is the InChIKey of 4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile?
The InChIKey is QZBZNIPUGJBQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12(2)11-24-17-15(18(25)22-19(24)26)23(8-9-27-3)16(21-17)14-6-4-13(10-20)5-7-14/h4-7,12H,8-9,11H2,1-3H3,(H,22,25,26).
What are the key properties of 4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile?
4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile has a molecular weight of 367.41 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile is sourced from PubChem (CID 4792250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).