4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C21H16N4O2 — CID 4904067

IUPAC4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1ccc(-c2ncnc3c(C#N)cn(-c4ccccc4)c23)cc1OC
InChIInChI=1S/C21H16N4O2/c1-26-17-9-8-14(10-18(17)27-2)19-21-20(24-13-23-19)15(11-22)12-25(21)16-6-4-3-5-7-16/h3-10,12-13H,1-2H3
InChIKeyNQDFVXUZIBQFMI-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.98
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 4904067) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID4904067
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1ccc(-c2ncnc3c(C#N)cn(-c4ccccc4)c23)cc1OC
InChIInChI=1S/C21H16N4O2/c1-26-17-9-8-14(10-18(17)27-2)19-21-20(24-13-23-19)15(11-22)12-25(21)16-6-4-3-5-7-16/h3-10,12-13H,1-2H3
InChIKeyNQDFVXUZIBQFMI-UHFFFAOYSA-N
XLogP3.98
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 4904067) is 4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1ccc(-c2ncnc3c(C#N)cn(-c4ccccc4)c23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is NQDFVXUZIBQFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-26-17-9-8-14(10-18(17)27-2)19-21-20(24-13-23-19)15(11-22)12-25(21)16-6-4-3-5-7-16/h3-10,12-13H,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 356.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 4904067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).