6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C20H19N3O — CID 70518154

IUPAC6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCc1ccc(C)c(C=C2CCn3c2nc2cc(N)ccc2c3=O)c1
InChIInChI=1S/C20H19N3O/c1-12-3-4-13(2)15(9-12)10-14-7-8-23-19(14)22-18-11-16(21)5-6-17(18)20(23)24/h3-6,9-11H,7-8,21H2,1-2H3
InChIKeySOBHCBCCWQDCIT-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.54
Rot. Bonds1

About 6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 70518154) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID70518154
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCc1ccc(C)c(C=C2CCn3c2nc2cc(N)ccc2c3=O)c1
InChIInChI=1S/C20H19N3O/c1-12-3-4-13(2)15(9-12)10-14-7-8-23-19(14)22-18-11-16(21)5-6-17(18)20(23)24/h3-6,9-11H,7-8,21H2,1-2H3
InChIKeySOBHCBCCWQDCIT-UHFFFAOYSA-N
XLogP3.54
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 70518154) is 6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is Cc1ccc(C)c(C=C2CCn3c2nc2cc(N)ccc2c3=O)c1.
What is the InChIKey of 6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is SOBHCBCCWQDCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-12-3-4-13(2)15(9-12)10-14-7-8-23-19(14)22-18-11-16(21)5-6-17(18)20(23)24/h3-6,9-11H,7-8,21H2,1-2H3.
What are the key properties of 6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 317.39 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 70518154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).