1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione

C26H24ClIN4O2 — CID 24784970

IUPAC1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione
SMILESO=c1c2c(Cl)cc(N3CCNCC3)cc2n(Cc2ccccc2)c(=O)n1Cc1cccc(I)c1
InChIInChI=1S/C26H24ClIN4O2/c27-22-14-21(30-11-9-29-10-12-30)15-23-24(22)25(33)32(17-19-7-4-8-20(28)13-19)26(34)31(23)16-18-5-2-1-3-6-18/h1-8,13-15,29H,9-12,16-17H2
InChIKeyIIUNACGCLVTZBC-UHFFFAOYSA-N
MW586.86 g/mol
LogP3.93
Rot. Bonds5

About 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione

1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione (PubChem CID 24784970) has the molecular formula C26H24ClIN4O2 and a molecular weight of 586.86 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione
PubChem CID24784970
Molecular FormulaC26H24ClIN4O2
Molecular Weight586.86 g/mol
Exact Mass586.06
IUPAC Name1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione
SMILESO=c1c2c(Cl)cc(N3CCNCC3)cc2n(Cc2ccccc2)c(=O)n1Cc1cccc(I)c1
InChIInChI=1S/C26H24ClIN4O2/c27-22-14-21(30-11-9-29-10-12-30)15-23-24(22)25(33)32(17-19-7-4-8-20(28)13-19)26(34)31(23)16-18-5-2-1-3-6-18/h1-8,13-15,29H,9-12,16-17H2
InChIKeyIIUNACGCLVTZBC-UHFFFAOYSA-N
XLogP3.93
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.86
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione with MolForge

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Related Compounds

1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione
CID 24785463
1-(3,5-dichloro-4-phenylmethoxyphenyl)piperazine;hydrochloride
CID 70693472
1-benzyl-7-chloro-4-hydroxy-6-methyl-5-phenyl-3-piperazin-1-ylquinolin-2-one
CID 91206212
2-(3-iodophenyl)-1-piperazin-1-ylethanone
CID 119400955
2-(3-iodophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119400954
1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
CID 24783445
1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
CID 24783442
1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione
CID 68963452
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
1-benzyl-7-chloro-3-methyl-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
CID 24782170
1-(4-benzylphenyl)piperazine
CID 4738749
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 15495786

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione?
The IUPAC name of 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione (CID 24784970) is 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione.
What is the SMILES notation for 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione?
The canonical SMILES for 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione is O=c1c2c(Cl)cc(N3CCNCC3)cc2n(Cc2ccccc2)c(=O)n1Cc1cccc(I)c1.
What is the InChIKey of 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione?
The InChIKey is IIUNACGCLVTZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClIN4O2/c27-22-14-21(30-11-9-29-10-12-30)15-23-24(22)25(33)32(17-19-7-4-8-20(28)13-19)26(34)31(23)16-18-5-2-1-3-6-18/h1-8,13-15,29H,9-12,16-17H2.
What are the key properties of 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione?
1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione has a molecular weight of 586.86 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-[(3-iodophenyl)methyl]-7-piperazin-1-ylquinazoline-2,4-dione is sourced from PubChem (CID 24784970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).