6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one

C18H12BrFN4O2 — CID 135496603

IUPAC6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1c1ccc(F)cc1
InChIInChI=1S/C18H12BrFN4O2/c19-9-1-6-13-12(7-9)18(26)23-17(22-13)15-14(25)8-24(16(15)21)11-4-2-10(20)3-5-11/h1-7,21,25H,8H2,(H,22,23,26)/b21-16-
InChIKeyDOFUQQKUINAWQM-PGMHBOJBSA-N
MW415.22 g/mol
LogP3.59
Rot. Bonds2

About 6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one

6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135496603) has the molecular formula C18H12BrFN4O2 and a molecular weight of 415.22 g/mol. Its IUPAC name is 6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135496603
Molecular FormulaC18H12BrFN4O2
Molecular Weight415.22 g/mol
Exact Mass414.01
IUPAC Name6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1c1ccc(F)cc1
InChIInChI=1S/C18H12BrFN4O2/c19-9-1-6-13-12(7-9)18(26)23-17(22-13)15-14(25)8-24(16(15)21)11-4-2-10(20)3-5-11/h1-7,21,25H,8H2,(H,22,23,26)/b21-16-
InChIKeyDOFUQQKUINAWQM-PGMHBOJBSA-N
XLogP3.59
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.22
LogP ≤ 53.59
H-Bond Donors ≤ 53
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 6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135496603) is 6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is [H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1c1ccc(F)cc1.
What is the InChIKey of 6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is DOFUQQKUINAWQM-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H12BrFN4O2/c19-9-1-6-13-12(7-9)18(26)23-17(22-13)15-14(25)8-24(16(15)21)11-4-2-10(20)3-5-11/h1-7,21,25H,8H2,(H,22,23,26)/b21-16-.
What are the key properties of 6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one has a molecular weight of 415.22 g/mol, XLogP of 3.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135496603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).