4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol

C23H22ClN5O — CID 154067833

IUPAC4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol
SMILESCc1cc(C(=NN)c2ncnc3c2c(C)c(C)n3-c2cccc(Cl)c2)cc(C)c1O
InChIInChI=1S/C23H22ClN5O/c1-12-8-16(9-13(2)22(12)30)20(28-25)21-19-14(3)15(4)29(23(19)27-11-26-21)18-7-5-6-17(24)10-18/h5-11,30H,25H2,1-4H3
InChIKeyJHJFEEWCKTZPCP-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.72
Rot. Bonds3

About 4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol

4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol (PubChem CID 154067833) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol
PubChem CID154067833
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol
SMILESCc1cc(C(=NN)c2ncnc3c2c(C)c(C)n3-c2cccc(Cl)c2)cc(C)c1O
InChIInChI=1S/C23H22ClN5O/c1-12-8-16(9-13(2)22(12)30)20(28-25)21-19-14(3)15(4)29(23(19)27-11-26-21)18-7-5-6-17(24)10-18/h5-11,30H,25H2,1-4H3
InChIKeyJHJFEEWCKTZPCP-UHFFFAOYSA-N
XLogP4.72
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol?
The IUPAC name of 4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol (CID 154067833) is 4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol is Cc1cc(C(=NN)c2ncnc3c2c(C)c(C)n3-c2cccc(Cl)c2)cc(C)c1O.
What is the InChIKey of 4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol?
The InChIKey is JHJFEEWCKTZPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-12-8-16(9-13(2)22(12)30)20(28-25)21-19-14(3)15(4)29(23(19)27-11-26-21)18-7-5-6-17(24)10-18/h5-11,30H,25H2,1-4H3.
What are the key properties of 4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol?
4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol has a molecular weight of 419.92 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol is sourced from PubChem (CID 154067833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).