methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate

C25H25BrN4O6 — CID 126304780

IUPACmethyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C25H25BrN4O6/c1-15(25(32)35-2)36-22-17(12-18(26)13-21(22)30(33)34)14-27-29-23(16-8-4-3-5-9-16)28-20-11-7-6-10-19(20)24(29)31/h6-7,10-16H,3-5,8-9H2,1-2H3/t15-/m0/s1
InChIKeyPFKRLLWNIFGQDC-HNNXBMFYSA-N
MW557.40 g/mol
LogP4.94
Rot. Bonds7

About methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate

methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 126304780) has the molecular formula C25H25BrN4O6 and a molecular weight of 557.40 g/mol. Its IUPAC name is methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
PubChem CID126304780
Molecular FormulaC25H25BrN4O6
Molecular Weight557.40 g/mol
Exact Mass556.10
IUPAC Namemethyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C25H25BrN4O6/c1-15(25(32)35-2)36-22-17(12-18(26)13-21(22)30(33)34)14-27-29-23(16-8-4-3-5-9-16)28-20-11-7-6-10-19(20)24(29)31/h6-7,10-16H,3-5,8-9H2,1-2H3/t15-/m0/s1
InChIKeyPFKRLLWNIFGQDC-HNNXBMFYSA-N
XLogP4.94
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.40
LogP ≤ 54.94
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

3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126294957
3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126285795
methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126332014
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528
ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126333822
methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126303224
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126283901
3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301632
ethyl (2R)-2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126314115
methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126303553
(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (CID 126304780) is methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is COC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
The InChIKey is PFKRLLWNIFGQDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25BrN4O6/c1-15(25(32)35-2)36-22-17(12-18(26)13-21(22)30(33)34)14-27-29-23(16-8-4-3-5-9-16)28-20-11-7-6-10-19(20)24(29)31/h6-7,10-16H,3-5,8-9H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 557.40 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126304780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).