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

C24H23N3O5 — CID 46254174

IUPAC(6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3ccccc3C)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C24H23N3O5/c1-15-6-4-5-7-19(15)30-10-11-31-20-9-8-17(14-21(20)29-3)13-18-23(25)27-22(26-24(18)28)12-16(2)32-27/h4-9,12-14,25H,10-11H2,1-3H3/b18-13-,25-23-
InChIKeySSWDXSWVXHETEL-NCNSWMIJSA-N
MW433.46 g/mol
LogP3.91
Rot. Bonds7

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

(6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one (PubChem CID 46254174) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is (6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name(6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
PubChem CID46254174
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name(6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3ccccc3C)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C24H23N3O5/c1-15-6-4-5-7-19(15)30-10-11-31-20-9-8-17(14-21(20)29-3)13-18-23(25)27-22(26-24(18)28)12-16(2)32-27/h4-9,12-14,25H,10-11H2,1-3H3/b18-13-,25-23-
InChIKeySSWDXSWVXHETEL-NCNSWMIJSA-N
XLogP3.91
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.91
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': '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-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254343
(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)-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
(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-2-methyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254298
[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
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)-5-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251559
(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-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The IUPAC name of (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) is (6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]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-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The canonical SMILES for (6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is [H]/N=C1C(=C/c2ccc(OCCOc3ccccc3C)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1.
What is the InChIKey of (6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The InChIKey is SSWDXSWVXHETEL-NCNSWMIJSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-15-6-4-5-7-19(15)30-10-11-31-20-9-8-17(14-21(20)29-3)13-18-23(25)27-22(26-24(18)28)12-16(2)32-27/h4-9,12-14,25H,10-11H2,1-3H3/b18-13-,25-23-.
What are the key properties of (6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
(6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one has a molecular weight of 433.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is sourced from PubChem (CID 46254174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).