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

C18H12FN5O7 — CID 135434331

IUPAC2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12FN5O7/c19-11-5-4-10(7-12(11)24(30)31)21-18(29)20-9-3-1-2-8(6-9)15-22-13(17(27)28)14(25)16(26)23-15/h1-7,25H,(H,27,28)(H2,20,21,29)(H,22,23,26)
InChIKeyUGFNXWHACJJQLP-UHFFFAOYSA-N
MW429.32 g/mol
LogP2.53
Rot. Bonds5

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

2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434331) has the molecular formula C18H12FN5O7 and a molecular weight of 429.32 g/mol. Its IUPAC name is 2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434331
Molecular FormulaC18H12FN5O7
Molecular Weight429.32 g/mol
Exact Mass429.07
IUPAC Name2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12FN5O7/c19-11-5-4-10(7-12(11)24(30)31)21-18(29)20-9-3-1-2-8(6-9)15-22-13(17(27)28)14(25)16(26)23-15/h1-7,25H,(H,27,28)(H2,20,21,29)(H,22,23,26)
InChIKeyUGFNXWHACJJQLP-UHFFFAOYSA-N
XLogP2.53
TPSA187.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

5-hydroxy-6-oxo-2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434305
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434346
2-[3-[(2-chlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434290
1-(4-fluoro-3-nitrophenyl)-3-(3-fluorophenyl)urea
CID 4189707
2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 158003989
5-hydroxy-6-oxo-2-[2-(phenylcarbamoylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434234
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 137085002
5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434268
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434303
N-(4-fluoro-3-nitrophenyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 16896857

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434331) is 2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is UGFNXWHACJJQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O7/c19-11-5-4-10(7-12(11)24(30)31)21-18(29)20-9-3-1-2-8(6-9)15-22-13(17(27)28)14(25)16(26)23-15/h1-7,25H,(H,27,28)(H2,20,21,29)(H,22,23,26).
What are the key properties of 2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 429.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).