1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one

C16H14N4O2 — CID 23110909

IUPAC1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one
SMILESCC(=O)N1C(=O)N(/N=C/c2cccnc2)Cc2ccccc21
InChIInChI=1S/C16H14N4O2/c1-12(21)20-15-7-3-2-6-14(15)11-19(16(20)22)18-10-13-5-4-8-17-9-13/h2-10H,11H2,1H3/b18-10+
InChIKeyQXKUIBNCJBHMTL-VCHYOVAHSA-N
MW294.31 g/mol
LogP2.40
Rot. Bonds2

About 1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one

1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one (PubChem CID 23110909) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one.

Molecular Properties

Compound Name1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one
PubChem CID23110909
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one
SMILESCC(=O)N1C(=O)N(/N=C/c2cccnc2)Cc2ccccc21
InChIInChI=1S/C16H14N4O2/c1-12(21)20-15-7-3-2-6-14(15)11-19(16(20)22)18-10-13-5-4-8-17-9-13/h2-10H,11H2,1H3/b18-10+
InChIKeyQXKUIBNCJBHMTL-VCHYOVAHSA-N
XLogP2.40
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one?
The IUPAC name of 1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one (CID 23110909) is 1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one.
What is the SMILES notation for 1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one?
The canonical SMILES for 1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one is CC(=O)N1C(=O)N(/N=C/c2cccnc2)Cc2ccccc21.
What is the InChIKey of 1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one?
The InChIKey is QXKUIBNCJBHMTL-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-12(21)20-15-7-3-2-6-14(15)11-19(16(20)22)18-10-13-5-4-8-17-9-13/h2-10H,11H2,1H3/b18-10+.
What are the key properties of 1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one?
1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one has a molecular weight of 294.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one is sourced from PubChem (CID 23110909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).