ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate

C25H29BrN4O4 — CID 126304859

IUPACethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C25H29BrN4O4/c1-7-33-25(32)16(4)34-22-13-19(29(5)6)10-8-17(22)14-27-30-23(15(2)3)28-21-11-9-18(26)12-20(21)24(30)31/h8-16H,7H2,1-6H3/t16-/m1/s1
InChIKeyNXNNBAZMPPIDPJ-MRXNPFEDSA-N
MW529.44 g/mol
LogP4.56
Rot. Bonds8

About ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate

ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate (PubChem CID 126304859) has the molecular formula C25H29BrN4O4 and a molecular weight of 529.44 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
PubChem CID126304859
Molecular FormulaC25H29BrN4O4
Molecular Weight529.44 g/mol
Exact Mass528.14
IUPAC Nameethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C25H29BrN4O4/c1-7-33-25(32)16(4)34-22-13-19(29(5)6)10-8-17(22)14-27-30-23(15(2)3)28-21-11-9-18(26)12-20(21)24(30)31/h8-16H,7H2,1-6H3/t16-/m1/s1
InChIKeyNXNNBAZMPPIDPJ-MRXNPFEDSA-N
XLogP4.56
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
CID 126300444
(2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
CID 126299043
methyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
CID 126290675
ethyl (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126324645
6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
CID 126334004
ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate
CID 126287662
6-bromo-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126291690
ethyl (2S)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126285049
ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126302098
ethyl (2R)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126302095
ethyl 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]acetate
CID 126296023
ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126319744

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate (CID 126304859) is ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate?
The InChIKey is NXNNBAZMPPIDPJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29BrN4O4/c1-7-33-25(32)16(4)34-22-13-19(29(5)6)10-8-17(22)14-27-30-23(15(2)3)28-21-11-9-18(26)12-20(21)24(30)31/h8-16H,7H2,1-6H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate?
ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate has a molecular weight of 529.44 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate is sourced from PubChem (CID 126304859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).