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

C25H25N3O6 — CID 46254343

IUPAC(6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2ccc(OCCCOc3ccccc3OC)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C25H25N3O6/c1-16-13-23-27-25(29)18(24(26)28(23)34-16)14-17-9-10-21(22(15-17)31-3)33-12-6-11-32-20-8-5-4-7-19(20)30-2/h4-5,7-10,13-15,26H,6,11-12H2,1-3H3/b18-14-,26-24-
InChIKeyZOJSUIKJDNHJMX-RBFVOALFSA-N
MW463.49 g/mol
LogP4.00
Rot. Bonds9

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

(6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one (PubChem CID 46254343) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name(6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
PubChem CID46254343
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name(6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2ccc(OCCCOc3ccccc3OC)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C25H25N3O6/c1-16-13-23-27-25(29)18(24(26)28(23)34-16)14-17-9-10-21(22(15-17)31-3)33-12-6-11-32-20-8-5-4-7-19(20)30-2/h4-5,7-10,13-15,26H,6,11-12H2,1-3H3/b18-14-,26-24-
InChIKeyZOJSUIKJDNHJMX-RBFVOALFSA-N
XLogP4.00
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.00
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': 'Aliphatic_long_chain', '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-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
(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-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
(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
7-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 4891313
(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
(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-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
[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-[(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

Frequently Asked Questions

What is the IUPAC name of (6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The IUPAC name of (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) is (6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.
What is the SMILES notation for (6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The canonical SMILES for (6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is [H]/N=C1C(=C/c2ccc(OCCCOc3ccccc3OC)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1.
What is the InChIKey of (6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The InChIKey is ZOJSUIKJDNHJMX-RBFVOALFSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-16-13-23-27-25(29)18(24(26)28(23)34-16)14-17-9-10-21(22(15-17)31-3)33-12-6-11-32-20-8-5-4-7-19(20)30-2/h4-5,7-10,13-15,26H,6,11-12H2,1-3H3/b18-14-,26-24-.
What are the key properties of (6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
(6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one has a molecular weight of 463.49 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is sourced from PubChem (CID 46254343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).