2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C19H13I2N3O5 — CID 126356163

IUPAC2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2cc(I)c(OCc3ccccc3)c(I)c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C19H13I2N3O5/c20-13-8-12(6-7-15-22-18(25)16(24(27)28)19(26)23-15)9-14(21)17(13)29-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,22,23,25,26)/b7-6-
InChIKeyYBDYBPDJJPLHTM-SREVYHEPSA-N
MW617.14 g/mol
LogP4.34
Rot. Bonds6

About 2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 126356163) has the molecular formula C19H13I2N3O5 and a molecular weight of 617.14 g/mol. Its IUPAC name is 2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID126356163
Molecular FormulaC19H13I2N3O5
Molecular Weight617.14 g/mol
Exact Mass616.89
IUPAC Name2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2cc(I)c(OCc3ccccc3)c(I)c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C19H13I2N3O5/c20-13-8-12(6-7-15-22-18(25)16(24(27)28)19(26)23-15)9-14(21)17(13)29-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,22,23,25,26)/b7-6-
InChIKeyYBDYBPDJJPLHTM-SREVYHEPSA-N
XLogP4.34
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.14
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 126356163) is 2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is O=c1[nH]c(/C=C\c2cc(I)c(OCc3ccccc3)c(I)c2)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is YBDYBPDJJPLHTM-SREVYHEPSA-N. The full InChI is InChI=1S/C19H13I2N3O5/c20-13-8-12(6-7-15-22-18(25)16(24(27)28)19(26)23-15)9-14(21)17(13)29-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,22,23,25,26)/b7-6-.
What are the key properties of 2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 617.14 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 126356163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).