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

C23H20ClN3O5 — CID 46254273

IUPAC(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3ccccc3Cl)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C23H20ClN3O5/c1-14-11-21-26-23(28)16(22(25)27(21)32-14)12-15-7-8-19(20(13-15)29-2)31-10-9-30-18-6-4-3-5-17(18)24/h3-8,11-13,25H,9-10H2,1-2H3/b16-12-,25-22-
InChIKeyPHIGSEMBDWIGBC-FDXFHYOPSA-N
MW453.88 g/mol
LogP4.26
Rot. Bonds7

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

(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one (PubChem CID 46254273) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
PubChem CID46254273
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3ccccc3Cl)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C23H20ClN3O5/c1-14-11-21-26-23(28)16(22(25)27(21)32-14)12-15-7-8-19(20(13-15)29-2)31-10-9-30-18-6-4-3-5-17(18)24/h3-8,11-13,25H,9-10H2,1-2H3/b16-12-,25-22-
InChIKeyPHIGSEMBDWIGBC-FDXFHYOPSA-N
XLogP4.26
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.26
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-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254174
(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-[[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-phenoxyethoxy)phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254433
(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
(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-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254475
(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)-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-5-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254156
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
[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

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The IUPAC name of (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) is (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.
What is the SMILES notation for (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The canonical SMILES for (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is [H]/N=C1C(=C/c2ccc(OCCOc3ccccc3Cl)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1.
What is the InChIKey of (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The InChIKey is PHIGSEMBDWIGBC-FDXFHYOPSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-14-11-21-26-23(28)16(22(25)27(21)32-14)12-15-7-8-19(20(13-15)29-2)31-10-9-30-18-6-4-3-5-17(18)24/h3-8,11-13,25H,9-10H2,1-2H3/b16-12-,25-22-.
What are the key properties of (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one has a molecular weight of 453.88 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is sourced from PubChem (CID 46254273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).