7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one

C17H11N3O4 — CID 4886012

IUPAC7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1/C(=Cc2coc3ccccc3c2=O)C(=O)N=C2C=C(C)ON21
InChIInChI=1S/C17H11N3O4/c1-9-6-14-19-17(22)12(16(18)20(14)24-9)7-10-8-23-13-5-3-2-4-11(13)15(10)21/h2-8,18H,1H3/b12-7?,18-16-
InChIKeyYSVKZGVYOAAPJA-YMZKLEIESA-N
MW321.29 g/mol
LogP2.24
Rot. Bonds1

About 7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one

7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one (PubChem CID 4886012) has the molecular formula C17H11N3O4 and a molecular weight of 321.29 g/mol. Its IUPAC name is 7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
PubChem CID4886012
Molecular FormulaC17H11N3O4
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC Name7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1/C(=Cc2coc3ccccc3c2=O)C(=O)N=C2C=C(C)ON21
InChIInChI=1S/C17H11N3O4/c1-9-6-14-19-17(22)12(16(18)20(14)24-9)7-10-8-23-13-5-3-2-4-11(13)15(10)21/h2-8,18H,1H3/b12-7?,18-16-
InChIKeyYSVKZGVYOAAPJA-YMZKLEIESA-N
XLogP2.24
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2027562
(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
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46258236
(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46258238
(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
(6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254239
[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)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254278
(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)-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-[[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

Frequently Asked Questions

What is the IUPAC name of 7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The IUPAC name of 7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one (CID 4886012) is 7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one.
What is the SMILES notation for 7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The canonical SMILES for 7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one is [H]/N=C1/C(=Cc2coc3ccccc3c2=O)C(=O)N=C2C=C(C)ON21.
What is the InChIKey of 7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The InChIKey is YSVKZGVYOAAPJA-YMZKLEIESA-N. The full InChI is InChI=1S/C17H11N3O4/c1-9-6-14-19-17(22)12(16(18)20(14)24-9)7-10-8-23-13-5-3-2-4-11(13)15(10)21/h2-8,18H,1H3/b12-7?,18-16-.
What are the key properties of 7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one has a molecular weight of 321.29 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one is sourced from PubChem (CID 4886012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).