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

C21H15ClN4O5 — CID 46254475

IUPAC(6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(Cl)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C21H15ClN4O5/c1-12-8-19-24-21(27)15(20(23)25(19)31-12)9-13-6-7-18(16(22)10-13)30-11-14-4-2-3-5-17(14)26(28)29/h2-10,23H,11H2,1H3/b15-9-,23-20-
InChIKeyDZZRGWHGTHTCIL-MMZGTVPXSA-N
MW438.83 g/mol
LogP4.28
Rot. Bonds5

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

(6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one (PubChem CID 46254475) has the molecular formula C21H15ClN4O5 and a molecular weight of 438.83 g/mol. Its IUPAC name is (6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name(6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
PubChem CID46254475
Molecular FormulaC21H15ClN4O5
Molecular Weight438.83 g/mol
Exact Mass438.07
IUPAC Name(6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(Cl)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C21H15ClN4O5/c1-12-8-19-24-21(27)15(20(23)25(19)31-12)9-13-6-7-18(16(22)10-13)30-11-14-4-2-3-5-17(14)26(28)29/h2-10,23H,11H2,1H3/b15-9-,23-20-
InChIKeyDZZRGWHGTHTCIL-MMZGTVPXSA-N
XLogP4.28
TPSA118.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 54.28
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254273
6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3727687
(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)-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-2-methyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254298
[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)-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)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254278
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The IUPAC name of (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) is (6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.
What is the SMILES notation for (6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The canonical SMILES for (6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is [H]/N=C1C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(Cl)c2)/C(=O)N=C2C=C(C)ON2/1.
What is the InChIKey of (6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The InChIKey is DZZRGWHGTHTCIL-MMZGTVPXSA-N. The full InChI is InChI=1S/C21H15ClN4O5/c1-12-8-19-24-21(27)15(20(23)25(19)31-12)9-13-6-7-18(16(22)10-13)30-11-14-4-2-3-5-17(14)26(28)29/h2-10,23H,11H2,1H3/b15-9-,23-20-.
What are the key properties of (6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
(6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one has a molecular weight of 438.83 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is sourced from PubChem (CID 46254475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).