(6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one

C22H19N3O3 — CID 46254278

IUPAC(6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3cccc(C)c3)cc2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C22H19N3O3/c1-14-4-3-5-17(10-14)13-27-18-8-6-16(7-9-18)12-19-21(23)25-20(24-22(19)26)11-15(2)28-25/h3-12,23H,13H2,1-2H3/b19-12-,23-21-
InChIKeyHUWSQJOSGRYXTF-RINAVELBSA-N
MW373.41 g/mol
LogP4.02
Rot. Bonds4

About (6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one

(6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one (PubChem CID 46254278) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name(6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
PubChem CID46254278
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3cccc(C)c3)cc2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C22H19N3O3/c1-14-4-3-5-17(10-14)13-27-18-8-6-16(7-9-18)12-19-21(23)25-20(24-22(19)26)11-15(2)28-25/h3-12,23H,13H2,1-2H3/b19-12-,23-21-
InChIKeyHUWSQJOSGRYXTF-RINAVELBSA-N
XLogP4.02
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(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-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254433
(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)-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-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254486
(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)-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
(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
(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-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)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254475

Frequently Asked Questions

What is the IUPAC name of (6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The IUPAC name of (6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one (CID 46254278) is (6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one.
What is the SMILES notation for (6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The canonical SMILES for (6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one is [H]/N=C1C(=C/c2ccc(OCc3cccc(C)c3)cc2)/C(=O)N=C2C=C(C)ON2/1.
What is the InChIKey of (6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The InChIKey is HUWSQJOSGRYXTF-RINAVELBSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14-4-3-5-17(10-14)13-27-18-8-6-16(7-9-18)12-19-21(23)25-20(24-22(19)26)11-15(2)28-25/h3-12,23H,13H2,1-2H3/b19-12-,23-21-.
What are the key properties of (6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
(6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one has a molecular weight of 373.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one is sourced from PubChem (CID 46254278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).