2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C25H14ClFN4O2 — CID 139222344

IUPAC2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)c2c(=O)n(-c3ccc(F)cc3)c(Oc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H14ClFN4O2/c26-17-6-12-21(13-7-17)33-25-29-22-16(14-28)15-30(19-4-2-1-3-5-19)23(22)24(32)31(25)20-10-8-18(27)9-11-20/h1-13,15H
InChIKeySRABBYLFWYTWEQ-UHFFFAOYSA-N
MW456.86 g/mol
LogP5.63
Rot. Bonds4

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

2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 139222344) has the molecular formula C25H14ClFN4O2 and a molecular weight of 456.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID139222344
Molecular FormulaC25H14ClFN4O2
Molecular Weight456.86 g/mol
Exact Mass456.08
IUPAC Name2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)c2c(=O)n(-c3ccc(F)cc3)c(Oc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H14ClFN4O2/c26-17-6-12-21(13-7-17)33-25-29-22-16(14-28)15-30(19-4-2-1-3-5-19)23(22)24(32)31(25)20-10-8-18(27)9-11-20/h1-13,15H
InChIKeySRABBYLFWYTWEQ-UHFFFAOYSA-N
XLogP5.63
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 139222344) is 2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1cn(-c2ccccc2)c2c(=O)n(-c3ccc(F)cc3)c(Oc3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is SRABBYLFWYTWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClFN4O2/c26-17-6-12-21(13-7-17)33-25-29-22-16(14-28)15-30(19-4-2-1-3-5-19)23(22)24(32)31(25)20-10-8-18(27)9-11-20/h1-13,15H.
What are the key properties of 2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 456.86 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-3-(4-fluorophenyl)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 139222344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).