5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C19H15N3O8 — CID 135434303

IUPAC5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1COc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIInChI=1S/C19H15N3O8/c1-29-14-6-5-12(22(27)28)7-11(14)9-30-13-4-2-3-10(8-13)17-20-15(19(25)26)16(23)18(24)21-17/h2-8,23H,9H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyIVTWTWSUTGVPIO-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.34
Rot. Bonds7

About 5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434303) has the molecular formula C19H15N3O8 and a molecular weight of 413.34 g/mol. Its IUPAC name is 5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434303
Molecular FormulaC19H15N3O8
Molecular Weight413.34 g/mol
Exact Mass413.09
IUPAC Name5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1COc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIInChI=1S/C19H15N3O8/c1-29-14-6-5-12(22(27)28)7-11(14)9-30-13-4-2-3-10(8-13)17-20-15(19(25)26)16(23)18(24)21-17/h2-8,23H,9H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyIVTWTWSUTGVPIO-UHFFFAOYSA-N
XLogP2.34
TPSA164.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-(3-methoxy-4-phenylmethoxyphenyl)-5-[4-(4-nitrophenyl)phenyl]-4-phenyl-1H-imidazole
CID 4921922
2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551554
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551574
2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 135472158
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
2-fluoro-1-[(2-methoxy-5-nitrophenyl)methoxy]-3-methylbenzene
CID 103988326
3-[3-[(2-methoxyphenyl)methoxy]phenyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 83285487
2-[(4-ethylphenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 60656846
2-(3,5-dimethoxyphenyl)-5-(2-methoxy-5-nitrophenyl)-4-phenyl-1H-imidazole
CID 3135745
2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551388
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434303) is 5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is COc1ccc([N+](=O)[O-])cc1COc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1.
What is the InChIKey of 5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is IVTWTWSUTGVPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O8/c1-29-14-6-5-12(22(27)28)7-11(14)9-30-13-4-2-3-10(8-13)17-20-15(19(25)26)16(23)18(24)21-17/h2-8,23H,9H2,1H3,(H,25,26)(H,20,21,24).
What are the key properties of 5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 413.34 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).