2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C21H17BrClN3O6 — CID 126347303

IUPAC2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H17BrClN3O6/c1-2-31-16-10-13(5-8-17-24-20(27)18(26(29)30)21(28)25-17)9-15(22)19(16)32-11-12-3-6-14(23)7-4-12/h3-10H,2,11H2,1H3,(H2,24,25,27,28)/b8-5-
InChIKeyAIPXEWDLXICERK-YVMONPNESA-N
MW522.74 g/mol
LogP4.95
Rot. Bonds8

About 2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 126347303) has the molecular formula C21H17BrClN3O6 and a molecular weight of 522.74 g/mol. Its IUPAC name is 2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID126347303
Molecular FormulaC21H17BrClN3O6
Molecular Weight522.74 g/mol
Exact Mass521.00
IUPAC Name2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H17BrClN3O6/c1-2-31-16-10-13(5-8-17-24-20(27)18(26(29)30)21(28)25-17)9-15(22)19(16)32-11-12-3-6-14(23)7-4-12/h3-10H,2,11H2,1H3,(H2,24,25,27,28)/b8-5-
InChIKeyAIPXEWDLXICERK-YVMONPNESA-N
XLogP4.95
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126338946
2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 137149899
6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126324432
6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126324358
2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356163
2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 2959540
6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126392586
4-hydroxy-2-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157765
6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126323230
6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319219
2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356976
2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135414575

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 126347303) is 2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is CCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is AIPXEWDLXICERK-YVMONPNESA-N. The full InChI is InChI=1S/C21H17BrClN3O6/c1-2-31-16-10-13(5-8-17-24-20(27)18(26(29)30)21(28)25-17)9-15(22)19(16)32-11-12-3-6-14(23)7-4-12/h3-10H,2,11H2,1H3,(H2,24,25,27,28)/b8-5-.
What are the key properties of 2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 522.74 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 126347303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).