3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione

C15H9BrFIN2O2 — CID 14459004

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(I)ccc2c(=O)n1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H9BrFIN2O2/c16-9-2-1-8(12(17)5-9)7-20-14(21)11-4-3-10(18)6-13(11)19-15(20)22/h1-6H,7H2,(H,19,22)
InChIKeyGXPHFZFFMDRXDM-UHFFFAOYSA-N
MW475.06 g/mol
LogP3.24
Rot. Bonds2

About 3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione

3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione (PubChem CID 14459004) has the molecular formula C15H9BrFIN2O2 and a molecular weight of 475.06 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione
PubChem CID14459004
Molecular FormulaC15H9BrFIN2O2
Molecular Weight475.06 g/mol
Exact Mass473.89
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(I)ccc2c(=O)n1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H9BrFIN2O2/c16-9-2-1-8(12(17)5-9)7-20-14(21)11-4-3-10(18)6-13(11)19-15(20)22/h1-6H,7H2,(H,19,22)
InChIKeyGXPHFZFFMDRXDM-UHFFFAOYSA-N
XLogP3.24
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.06
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
CID 155920144
7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione
CID 154768685
3-[(3-bromophenyl)methyl]-6-fluoro-1H-quinazoline-2,4-dione
CID 112707458
3-[(2-fluorophenyl)methyl]-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061332
3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
CID 177325632
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylbenzimidazol-2-one
CID 115575620
1-[(4-bromo-2-fluorophenyl)methyl]-2H-indazol-3-one
CID 15084548
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
3-benzyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261590
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 55127512
7-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]-1H-quinazoline-2,4-dione
CID 118499608
5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 65346759

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione (CID 14459004) is 3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(I)ccc2c(=O)n1Cc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione?
The InChIKey is GXPHFZFFMDRXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFIN2O2/c16-9-2-1-8(12(17)5-9)7-20-14(21)11-4-3-10(18)6-13(11)19-15(20)22/h1-6H,7H2,(H,19,22).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione?
3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione has a molecular weight of 475.06 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione is sourced from PubChem (CID 14459004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).