6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C17H16BrN3O6 — CID 126323230

IUPAC6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESC=CCOc1c(Br)cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C17H16BrN3O6/c1-3-7-27-15-11(18)8-10(9-13(15)26-4-2)5-6-12-14(21(24)25)16(22)20-17(23)19-12/h3,5-6,8-9H,1,4,7H2,2H3,(H2,19,20,22,23)/b6-5-
InChIKeyNWUZCRMMJHUPHW-WAYWQWQTSA-N
MW438.23 g/mol
LogP2.87
Rot. Bonds8

About 6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 126323230) has the molecular formula C17H16BrN3O6 and a molecular weight of 438.23 g/mol. Its IUPAC name is 6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID126323230
Molecular FormulaC17H16BrN3O6
Molecular Weight438.23 g/mol
Exact Mass437.02
IUPAC Name6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESC=CCOc1c(Br)cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C17H16BrN3O6/c1-3-7-27-15-11(18)8-10(9-13(15)26-4-2)5-6-12-14(21(24)25)16(22)20-17(23)19-12/h3,5-6,8-9H,1,4,7H2,2H3,(H2,19,20,22,23)/b6-5-
InChIKeyNWUZCRMMJHUPHW-WAYWQWQTSA-N
XLogP2.87
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126324358
6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319219
6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126324432
methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate
CID 126324137
6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126392586
6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941617
6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92929746
6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126327210
6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4273981
ethyl 2-[2-iodo-6-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate
CID 126318258
2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126347303
2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 137149899

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 126323230) is 6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is C=CCOc1c(Br)cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCC.
What is the InChIKey of 6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is NWUZCRMMJHUPHW-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H16BrN3O6/c1-3-7-27-15-11(18)8-10(9-13(15)26-4-2)5-6-12-14(21(24)25)16(22)20-17(23)19-12/h3,5-6,8-9H,1,4,7H2,2H3,(H2,19,20,22,23)/b6-5-.
What are the key properties of 6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 438.23 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126323230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).