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

C20H17BrN4O3 — CID 135420573

IUPAC6-bromo-2-[1-(2-ethoxyphenyl)-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)CN1c1ccccc1OCC
InChIInChI=1S/C20H17BrN4O3/c1-2-28-16-6-4-3-5-14(16)25-10-15(26)17(18(25)22)19-23-13-8-7-11(21)9-12(13)20(27)24-19/h3-9,22,26H,2,10H2,1H3,(H,23,24,27)/b22-18-
InChIKeyVMOFZLVDHQURPT-PYCFMQQDSA-N
MW441.29 g/mol
LogP3.85
Rot. Bonds4

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

6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135420573) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135420573
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name6-bromo-2-[1-(2-ethoxyphenyl)-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)CN1c1ccccc1OCC
InChIInChI=1S/C20H17BrN4O3/c1-2-28-16-6-4-3-5-14(16)25-10-15(26)17(18(25)22)19-23-13-8-7-11(21)9-12(13)20(27)24-19/h3-9,22,26H,2,10H2,1H3,(H,23,24,27)/b22-18-
InChIKeyVMOFZLVDHQURPT-PYCFMQQDSA-N
XLogP3.85
TPSA102.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135420573) is 6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[1-(2-ethoxyphenyl)-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)CN1c1ccccc1OCC.
What is the InChIKey of 6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is VMOFZLVDHQURPT-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c1-2-28-16-6-4-3-5-14(16)25-10-15(26)17(18(25)22)19-23-13-8-7-11(21)9-12(13)20(27)24-19/h3-9,22,26H,2,10H2,1H3,(H,23,24,27)/b22-18-.
What are the key properties of 6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one has a molecular weight of 441.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135420573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).