6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide

C22H23BrF2N4O4 — CID 5203885

IUPAC6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
SMILESO=C1Nc2ccc(Br)cc2C(O)(C(=O)NCCCN2CCOCC2)N1c1c(F)cccc1F
InChIInChI=1S/C22H23BrF2N4O4/c23-14-5-6-18-15(13-14)22(32,20(30)26-7-2-8-28-9-11-33-12-10-28)29(21(31)27-18)19-16(24)3-1-4-17(19)25/h1,3-6,13,32H,2,7-12H2,(H,26,30)(H,27,31)
InChIKeyJLVWMAYKDIVYRO-UHFFFAOYSA-N
MW525.35 g/mol
LogP2.76
Rot. Bonds6

About 6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide

6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 5203885) has the molecular formula C22H23BrF2N4O4 and a molecular weight of 525.35 g/mol. Its IUPAC name is 6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID5203885
Molecular FormulaC22H23BrF2N4O4
Molecular Weight525.35 g/mol
Exact Mass524.09
IUPAC Name6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
SMILESO=C1Nc2ccc(Br)cc2C(O)(C(=O)NCCCN2CCOCC2)N1c1c(F)cccc1F
InChIInChI=1S/C22H23BrF2N4O4/c23-14-5-6-18-15(13-14)22(32,20(30)26-7-2-8-28-9-11-33-12-10-28)29(21(31)27-18)19-16(24)3-1-4-17(19)25/h1,3-6,13,32H,2,7-12H2,(H,26,30)(H,27,31)
InChIKeyJLVWMAYKDIVYRO-UHFFFAOYSA-N
XLogP2.76
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.35
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 46504566
(4R)-4-hydroxy-3-(3-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 92653839
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
3-bromo-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 106547752
5-bromo-2-chloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 51155963
N-(3-morpholin-4-ylpropyl)-6-oxo-1H-pyridine-2-carboxamide
CID 107261436
3-(4-ethylphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 3549664
3-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 669309
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314
1-(2-fluorophenyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 110408174
3,4-difluoro-N-(4-morpholin-4-ylbutyl)benzamide
CID 51082239
4-[3-(5-bromo-2-fluorophenyl)propyl]morpholine
CID 170869222

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide (CID 5203885) is 6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide is O=C1Nc2ccc(Br)cc2C(O)(C(=O)NCCCN2CCOCC2)N1c1c(F)cccc1F.
What is the InChIKey of 6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is JLVWMAYKDIVYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N4O4/c23-14-5-6-18-15(13-14)22(32,20(30)26-7-2-8-28-9-11-33-12-10-28)29(21(31)27-18)19-16(24)3-1-4-17(19)25/h1,3-6,13,32H,2,7-12H2,(H,26,30)(H,27,31).
What are the key properties of 6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 525.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 5203885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).