[2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate

C24H21N3O6 — CID 46254386

IUPAC[2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
SMILES[H]/N=C1C(=C/c2ccc(OC(=O)c3cccc(OC)c3)c(OCC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C24H21N3O6/c1-4-31-20-12-15(11-18-22(25)27-21(26-23(18)28)10-14(2)33-27)8-9-19(20)32-24(29)16-6-5-7-17(13-16)30-3/h5-13,25H,4H2,1-3H3/b18-11-,25-22-
InChIKeyXFTIIGQRLIHGEG-CGZJZCCVSA-N
MW447.45 g/mol
LogP3.76
Rot. Bonds6

About [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate

[2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate (PubChem CID 46254386) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
PubChem CID46254386
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name[2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
SMILES[H]/N=C1C(=C/c2ccc(OC(=O)c3cccc(OC)c3)c(OCC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C24H21N3O6/c1-4-31-20-12-15(11-18-22(25)27-21(26-23(18)28)10-14(2)33-27)8-9-19(20)32-24(29)16-6-5-7-17(13-16)30-3/h5-13,25H,4H2,1-3H3/b18-11-,25-22-
InChIKeyXFTIIGQRLIHGEG-CGZJZCCVSA-N
XLogP3.76
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
CID 46254408
[2-ethoxy-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46248218
(6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254174
[2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate
CID 56727096
(6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254343
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4207172
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254273
(6Z)-6-[[3-chloro-5-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254156
(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254433
[2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate
CID 46254403
(6Z)-7-imino-2-methyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254298
(6Z)-6-[[3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254360

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate (CID 46254386) is [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate is [H]/N=C1C(=C/c2ccc(OC(=O)c3cccc(OC)c3)c(OCC)c2)/C(=O)N=C2C=C(C)ON2/1.
What is the InChIKey of [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate?
The InChIKey is XFTIIGQRLIHGEG-CGZJZCCVSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-4-31-20-12-15(11-18-22(25)27-21(26-23(18)28)10-14(2)33-27)8-9-19(20)32-24(29)16-6-5-7-17(13-16)30-3/h5-13,25H,4H2,1-3H3/b18-11-,25-22-.
What are the key properties of [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate?
[2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate has a molecular weight of 447.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 46254386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).