4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C25H16N4O2 — CID 139222341

IUPAC4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)c2c(=O)n(-c3ccccc3)c(Oc3ccccc3)nc12
InChIInChI=1S/C25H16N4O2/c26-16-18-17-28(19-10-4-1-5-11-19)23-22(18)27-25(31-21-14-8-3-9-15-21)29(24(23)30)20-12-6-2-7-13-20/h1-15,17H
InChIKeyKUOINTHLBAZPSF-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.84
Rot. Bonds4

About 4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 139222341) has the molecular formula C25H16N4O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID139222341
Molecular FormulaC25H16N4O2
Molecular Weight404.43 g/mol
Exact Mass404.13
IUPAC Name4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)c2c(=O)n(-c3ccccc3)c(Oc3ccccc3)nc12
InChIInChI=1S/C25H16N4O2/c26-16-18-17-28(19-10-4-1-5-11-19)23-22(18)27-25(31-21-14-8-3-9-15-21)29(24(23)30)20-12-6-2-7-13-20/h1-15,17H
InChIKeyKUOINTHLBAZPSF-UHFFFAOYSA-N
XLogP4.84
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 139222341) is 4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1cn(-c2ccccc2)c2c(=O)n(-c3ccccc3)c(Oc3ccccc3)nc12.
What is the InChIKey of 4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is KUOINTHLBAZPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2/c26-16-18-17-28(19-10-4-1-5-11-19)23-22(18)27-25(31-21-14-8-3-9-15-21)29(24(23)30)20-12-6-2-7-13-20/h1-15,17H.
What are the key properties of 4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 139222341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).