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

C24H24Br2N4O6 — CID 126322941

IUPACethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24Br2N4O6/c1-5-13(3)22-28-19-8-7-16(25)11-17(19)23(31)29(22)27-12-15-9-18(26)21(20(10-15)30(33)34)36-14(4)24(32)35-6-2/h7-14H,5-6H2,1-4H3/t13-,14+/m0/s1
InChIKeyQYCNONCUHXOKHR-UONOGXRCSA-N
MW624.29 g/mol
LogP5.56
Rot. Bonds9

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

ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 126322941) has the molecular formula C24H24Br2N4O6 and a molecular weight of 624.29 g/mol. Its IUPAC name is ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
PubChem CID126322941
Molecular FormulaC24H24Br2N4O6
Molecular Weight624.29 g/mol
Exact Mass622.01
IUPAC Nameethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24Br2N4O6/c1-5-13(3)22-28-19-8-7-16(25)11-17(19)23(31)29(22)27-12-15-9-18(26)21(20(10-15)30(33)34)36-14(4)24(32)35-6-2/h7-14H,5-6H2,1-4H3/t13-,14+/m0/s1
InChIKeyQYCNONCUHXOKHR-UONOGXRCSA-N
XLogP5.56
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.29
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126323460
ethyl (2R)-2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126329113
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-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126319744
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126321492
ethyl (2S)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126285049
6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126312158
ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate
CID 126287662
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126312292
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126315376
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126326688
ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126300077

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate (CID 126322941) is ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate?
The InChIKey is QYCNONCUHXOKHR-UONOGXRCSA-N. The full InChI is InChI=1S/C24H24Br2N4O6/c1-5-13(3)22-28-19-8-7-16(25)11-17(19)23(31)29(22)27-12-15-9-18(26)21(20(10-15)30(33)34)36-14(4)24(32)35-6-2/h7-14H,5-6H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate?
ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 624.29 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126322941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).