4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one

C20H17N3O6 — CID 71710722

IUPAC4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2cccc(OCCOc3ccccc3)c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O6/c24-19-18(23(26)27)20(25)22-17(21-19)10-9-14-5-4-8-16(13-14)29-12-11-28-15-6-2-1-3-7-15/h1-10,13H,11-12H2,(H2,21,22,24,25)/b10-9-
InChIKeyAYNFGLBDLZVXDF-KTKRTIGZSA-N
MW395.37 g/mol
LogP3.01
Rot. Bonds8

About 4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one

4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one (PubChem CID 71710722) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one
PubChem CID71710722
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2cccc(OCCOc3ccccc3)c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O6/c24-19-18(23(26)27)20(25)22-17(21-19)10-9-14-5-4-8-16(13-14)29-12-11-28-15-6-2-1-3-7-15/h1-10,13H,11-12H2,(H2,21,22,24,25)/b10-9-
InChIKeyAYNFGLBDLZVXDF-KTKRTIGZSA-N
XLogP3.01
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one (CID 71710722) is 4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one is O=c1[nH]c(/C=C\c2cccc(OCCOc3ccccc3)c2)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one?
The InChIKey is AYNFGLBDLZVXDF-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H17N3O6/c24-19-18(23(26)27)20(25)22-17(21-19)10-9-14-5-4-8-16(13-14)29-12-11-28-15-6-2-1-3-7-15/h1-10,13H,11-12H2,(H2,21,22,24,25)/b10-9-.
What are the key properties of 4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one?
4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one has a molecular weight of 395.37 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 71710722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).