N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide

C18H14Br2N4O2 — CID 14318614

IUPACN-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide
SMILESCc1nc2c(Br)cc(Br)cc2c(=O)n1CC(=O)N/N=C/c1ccccc1
InChIInChI=1S/C18H14Br2N4O2/c1-11-22-17-14(7-13(19)8-15(17)20)18(26)24(11)10-16(25)23-21-9-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,25)/b21-9+
InChIKeyAJOJEDJTIYPPEC-ZVBGSRNCSA-N
MW478.14 g/mol
LogP3.38
Rot. Bonds4

About N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide

N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide (PubChem CID 14318614) has the molecular formula C18H14Br2N4O2 and a molecular weight of 478.14 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide
PubChem CID14318614
Molecular FormulaC18H14Br2N4O2
Molecular Weight478.14 g/mol
Exact Mass475.95
IUPAC NameN-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide
SMILESCc1nc2c(Br)cc(Br)cc2c(=O)n1CC(=O)N/N=C/c1ccccc1
InChIInChI=1S/C18H14Br2N4O2/c1-11-22-17-14(7-13(19)8-15(17)20)18(26)24(11)10-16(25)23-21-9-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,25)/b21-9+
InChIKeyAJOJEDJTIYPPEC-ZVBGSRNCSA-N
XLogP3.38
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.14
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide (CID 14318614) is N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide is Cc1nc2c(Br)cc(Br)cc2c(=O)n1CC(=O)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is AJOJEDJTIYPPEC-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H14Br2N4O2/c1-11-22-17-14(7-13(19)8-15(17)20)18(26)24(11)10-16(25)23-21-9-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,25)/b21-9+.
What are the key properties of N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide?
N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 478.14 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 14318614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).