[2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate

C23H18BrN3O5 — CID 46254403

IUPAC[2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate
SMILES[H]/N=C1C(=C/c2cc(Br)c(OC(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C23H18BrN3O5/c1-12-4-6-15(7-5-12)23(29)31-20-17(24)10-14(11-18(20)30-3)9-16-21(25)27-19(26-22(16)28)8-13(2)32-27/h4-11,25H,1-3H3/b16-9-,25-21-
InChIKeyQHADZGBBPSNMHD-KMKKMTLJSA-N
MW496.32 g/mol
LogP4.44
Rot. Bonds4

About [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate

[2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate (PubChem CID 46254403) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate
PubChem CID46254403
Molecular FormulaC23H18BrN3O5
Molecular Weight496.32 g/mol
Exact Mass495.04
IUPAC Name[2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate
SMILES[H]/N=C1C(=C/c2cc(Br)c(OC(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C23H18BrN3O5/c1-12-4-6-15(7-5-12)23(29)31-20-17(24)10-14(11-18(20)30-3)9-16-21(25)27-19(26-22(16)28)8-13(2)32-27/h4-11,25H,1-3H3/b16-9-,25-21-
InChIKeyQHADZGBBPSNMHD-KMKKMTLJSA-N
XLogP4.44
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-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
(6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 56727102
[2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate
CID 46254398
(6Z)-6-[[3-bromo-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254165
[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
(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
(6Z)-6-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254260
[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
(6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254453
(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
(6Z)-6-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254451
(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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [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) is [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate is [H]/N=C1C(=C/c2cc(Br)c(OC(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1.
What is the InChIKey of [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate?
The InChIKey is QHADZGBBPSNMHD-KMKKMTLJSA-N. The full InChI is InChI=1S/C23H18BrN3O5/c1-12-4-6-15(7-5-12)23(29)31-20-17(24)10-14(11-18(20)30-3)9-16-21(25)27-19(26-22(16)28)8-13(2)32-27/h4-11,25H,1-3H3/b16-9-,25-21-.
What are the key properties of [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate?
[2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate has a molecular weight of 496.32 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 46254403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).