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

C19H15BrN4O3 — CID 135424159

IUPAC6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1c1ccc(OC)cc1
InChIInChI=1S/C19H15BrN4O3/c1-27-12-5-3-11(4-6-12)24-9-15(25)16(17(24)21)18-22-14-7-2-10(20)8-13(14)19(26)23-18/h2-8,21,25H,9H2,1H3,(H,22,23,26)/b21-17-
InChIKeyHJBWCGLIAAGMNB-FXBPSFAMSA-N
MW427.26 g/mol
LogP3.46
Rot. Bonds3

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

6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135424159) has the molecular formula C19H15BrN4O3 and a molecular weight of 427.26 g/mol. Its IUPAC name is 6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135424159
Molecular FormulaC19H15BrN4O3
Molecular Weight427.26 g/mol
Exact Mass426.03
IUPAC Name6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1c1ccc(OC)cc1
InChIInChI=1S/C19H15BrN4O3/c1-27-12-5-3-11(4-6-12)24-9-15(25)16(17(24)21)18-22-14-7-2-10(20)8-13(14)19(26)23-18/h2-8,21,25H,9H2,1H3,(H,22,23,26)/b21-17-
InChIKeyHJBWCGLIAAGMNB-FXBPSFAMSA-N
XLogP3.46
TPSA102.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 53.46
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-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135424159) is 6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one is [H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1c1ccc(OC)cc1.
What is the InChIKey of 6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is HJBWCGLIAAGMNB-FXBPSFAMSA-N. The full InChI is InChI=1S/C19H15BrN4O3/c1-27-12-5-3-11(4-6-12)24-9-15(25)16(17(24)21)18-22-14-7-2-10(20)8-13(14)19(26)23-18/h2-8,21,25H,9H2,1H3,(H,22,23,26)/b21-17-.
What are the key properties of 6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one has a molecular weight of 427.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135424159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).