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

C20H17N3O5 — CID 126344733

IUPAC4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESCc1cccc(COc2ccc(/C=C\c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc2)c1
InChIInChI=1S/C20H17N3O5/c1-13-3-2-4-15(11-13)12-28-16-8-5-14(6-9-16)7-10-17-21-19(24)18(23(26)27)20(25)22-17/h2-11H,12H2,1H3,(H2,21,22,24,25)/b10-7-
InChIKeyMTFPCONJVRSABU-YFHOEESVSA-N
MW379.37 g/mol
LogP3.44
Rot. Bonds6

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

4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one (PubChem CID 126344733) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
PubChem CID126344733
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESCc1cccc(COc2ccc(/C=C\c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc2)c1
InChIInChI=1S/C20H17N3O5/c1-13-3-2-4-15(11-13)12-28-16-8-5-14(6-9-16)7-10-17-21-19(24)18(23(26)27)20(25)22-17/h2-11H,12H2,1H3,(H2,21,22,24,25)/b10-7-
InChIKeyMTFPCONJVRSABU-YFHOEESVSA-N
XLogP3.44
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one (CID 126344733) is 4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one is Cc1cccc(COc2ccc(/C=C\c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc2)c1.
What is the InChIKey of 4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is MTFPCONJVRSABU-YFHOEESVSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-13-3-2-4-15(11-13)12-28-16-8-5-14(6-9-16)7-10-17-21-19(24)18(23(26)27)20(25)22-17/h2-11H,12H2,1H3,(H2,21,22,24,25)/b10-7-.
What are the key properties of 4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 379.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 126344733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).