6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione

C23H18N4O6 — CID 137073218

IUPAC6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1/C=N/C[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O6/c28-20(15-8-10-16(11-9-15)27(32)33)13-24-12-18-21(29)25-23(31)26(22(18)30)19-7-3-5-14-4-1-2-6-17(14)19/h1-12,20,28,30H,13H2,(H,25,29,31)/b24-12+/t20-/m0/s1
InChIKeyCSMYTSKODQARKP-VWXZLZIGSA-N
MW446.42 g/mol
LogP2.45
Rot. Bonds6

About 6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione

6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione (PubChem CID 137073218) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is 6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione
PubChem CID137073218
Molecular FormulaC23H18N4O6
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC Name6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1/C=N/C[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O6/c28-20(15-8-10-16(11-9-15)27(32)33)13-24-12-18-21(29)25-23(31)26(22(18)30)19-7-3-5-14-4-1-2-6-17(14)19/h1-12,20,28,30H,13H2,(H,25,29,31)/b24-12+/t20-/m0/s1
InChIKeyCSMYTSKODQARKP-VWXZLZIGSA-N
XLogP2.45
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1-naphthalen-1-yl-5-(propyliminomethyl)pyrimidine-2,4-dione
CID 137073220
5-[3-(diethylamino)propyliminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 3547283
5-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 137073863
2-[(4-nitrophenyl)methylideneamino]-1-phenylethanol
CID 5252818
1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea
CID 135822207
2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3691511
5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137070328
5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol
CID 135828528
6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 137070632
5-(benzyliminomethyl)-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1416482
5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 137074553
6-hydroxy-5-(3-hydroxypropyliminomethyl)-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 2185365

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione (CID 137073218) is 6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1/C=N/C[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione?
The InChIKey is CSMYTSKODQARKP-VWXZLZIGSA-N. The full InChI is InChI=1S/C23H18N4O6/c28-20(15-8-10-16(11-9-15)27(32)33)13-24-12-18-21(29)25-23(31)26(22(18)30)19-7-3-5-14-4-1-2-6-17(14)19/h1-12,20,28,30H,13H2,(H,25,29,31)/b24-12+/t20-/m0/s1.
What are the key properties of 6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione?
6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione has a molecular weight of 446.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione is sourced from PubChem (CID 137073218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).