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

C19H13BrClN3O5 — CID 2959540

IUPAC2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C19H13BrClN3O5/c20-13-9-11(5-7-15(13)29-10-12-3-1-2-4-14(12)21)6-8-16-22-18(25)17(24(27)28)19(26)23-16/h1-9H,10H2,(H2,22,23,25,26)
InChIKeyVACKMYIHWDTYBD-UHFFFAOYSA-N
MW478.69 g/mol
LogP4.55
Rot. Bonds6

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

2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 2959540) has the molecular formula C19H13BrClN3O5 and a molecular weight of 478.69 g/mol. Its IUPAC name is 2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID2959540
Molecular FormulaC19H13BrClN3O5
Molecular Weight478.69 g/mol
Exact Mass476.97
IUPAC Name2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C19H13BrClN3O5/c20-13-9-11(5-7-15(13)29-10-12-3-1-2-4-14(12)21)6-8-16-22-18(25)17(24(27)28)19(26)23-16/h1-9H,10H2,(H2,22,23,25,26)
InChIKeyVACKMYIHWDTYBD-UHFFFAOYSA-N
XLogP4.55
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.69
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 3157779
2-[(E)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135581322
2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126338946
4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126337834
2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 137149899
2-[(Z)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135643926
2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 6087904
6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5349685
2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126347303
4-hydroxy-2-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157765
4-hydroxy-5-nitro-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
CID 126352446
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 3961145

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 2959540) is 2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is O=c1[nH]c(C=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is VACKMYIHWDTYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClN3O5/c20-13-9-11(5-7-15(13)29-10-12-3-1-2-4-14(12)21)6-8-16-22-18(25)17(24(27)28)19(26)23-16/h1-9H,10H2,(H2,22,23,25,26).
What are the key properties of 2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 478.69 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 2959540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).