ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

C24H26BrN3O4 — CID 126324645

IUPACethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C24H26BrN3O4/c1-5-15(3)22-27-20-12-11-18(25)13-19(20)23(29)28(22)26-14-17-9-7-8-10-21(17)32-16(4)24(30)31-6-2/h7-16H,5-6H2,1-4H3/t15-,16+/m0/s1
InChIKeyYLAYVUJXGLELCK-JKSUJKDBSA-N
MW500.39 g/mol
LogP4.89
Rot. Bonds8

About ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126324645) has the molecular formula C24H26BrN3O4 and a molecular weight of 500.39 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
PubChem CID126324645
Molecular FormulaC24H26BrN3O4
Molecular Weight500.39 g/mol
Exact Mass499.11
IUPAC Nameethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C24H26BrN3O4/c1-5-15(3)22-27-20-12-11-18(25)13-19(20)23(29)28(22)26-14-17-9-7-8-10-21(17)32-16(4)24(30)31-6-2/h7-16H,5-6H2,1-4H3/t15-,16+/m0/s1
InChIKeyYLAYVUJXGLELCK-JKSUJKDBSA-N
XLogP4.89
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126332204
ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126319744
6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one
CID 126340016
ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126309781
ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126325845
ethyl (2S)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126294632
ethyl (2S)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126329111
ethyl (2R)-2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126329113
ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
CID 126304859
6-bromo-2-[(2S)-butan-2-yl]-3-[(2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126339954
ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
CID 126318348
methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126328346

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126324645) is ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?
The InChIKey is YLAYVUJXGLELCK-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H26BrN3O4/c1-5-15(3)22-27-20-12-11-18(25)13-19(20)23(29)28(22)26-14-17-9-7-8-10-21(17)32-16(4)24(30)31-6-2/h7-16H,5-6H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?
ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 500.39 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126324645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).