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

C23H17N3O5 — CID 126337834

IUPAC4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2ccc(OCc3cccc4ccccc34)cc2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C23H17N3O5/c27-22-21(26(29)30)23(28)25-20(24-22)13-10-15-8-11-18(12-9-15)31-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-13H,14H2,(H2,24,25,27,28)/b13-10-
InChIKeyOZMZMSBKYCKCRE-RAXLEYEMSA-N
MW415.41 g/mol
LogP4.29
Rot. Bonds6

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

4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one (PubChem CID 126337834) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
PubChem CID126337834
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2ccc(OCc3cccc4ccccc34)cc2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C23H17N3O5/c27-22-21(26(29)30)23(28)25-20(24-22)13-10-15-8-11-18(12-9-15)31-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-13H,14H2,(H2,24,25,27,28)/b13-10-
InChIKeyOZMZMSBKYCKCRE-RAXLEYEMSA-N
XLogP4.29
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.29
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

4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126344733
4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one
CID 71710722
2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 2959540
2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126344795
3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole
CID 124550548
4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
CID 126358608
2-[2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 3157779
2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356163
4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one
CID 92929386
2-[(E)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135581322
2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126336235
2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 22310288

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one (CID 126337834) is 4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one is O=c1[nH]c(/C=C\c2ccc(OCc3cccc4ccccc34)cc2)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is OZMZMSBKYCKCRE-RAXLEYEMSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-22-21(26(29)30)23(28)25-20(24-22)13-10-15-8-11-18(12-9-15)31-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-13H,14H2,(H2,24,25,27,28)/b13-10-.
What are the key properties of 4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 415.41 g/mol, XLogP of 4.29, 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-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 126337834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).