2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C27H20N4O2 — CID 139222343

IUPAC2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1C
InChIInChI=1S/C27H20N4O2/c1-18-13-14-23(15-19(18)2)33-27-29-24-20(16-28)17-30(21-9-5-3-6-10-21)25(24)26(32)31(27)22-11-7-4-8-12-22/h3-15,17H,1-2H3
InChIKeyGNPAJTYSKHJLED-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.46
Rot. Bonds4

About 2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 139222343) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID139222343
Molecular FormulaC27H20N4O2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC Name2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1C
InChIInChI=1S/C27H20N4O2/c1-18-13-14-23(15-19(18)2)33-27-29-24-20(16-28)17-30(21-9-5-3-6-10-21)25(24)26(32)31(27)22-11-7-4-8-12-22/h3-15,17H,1-2H3
InChIKeyGNPAJTYSKHJLED-UHFFFAOYSA-N
XLogP5.46
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 139222343) is 2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is GNPAJTYSKHJLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2/c1-18-13-14-23(15-19(18)2)33-27-29-24-20(16-28)17-30(21-9-5-3-6-10-21)25(24)26(32)31(27)22-11-7-4-8-12-22/h3-15,17H,1-2H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 432.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 139222343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).