5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid

C10H7N3O6S — CID 54717319

IUPAC5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid
SMILESCn1c(-c2sccc2[N+](=O)[O-])nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C10H7N3O6S/c1-12-8(7-4(13(18)19)2-3-20-7)11-5(10(16)17)6(14)9(12)15/h2-3,14H,1H3,(H,16,17)
InChIKeyHVWIMZGMCCCTMN-UHFFFAOYSA-N
MW297.25 g/mol
LogP0.82
Rot. Bonds3

About 5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid

5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid (PubChem CID 54717319) has the molecular formula C10H7N3O6S and a molecular weight of 297.25 g/mol. Its IUPAC name is 5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid
PubChem CID54717319
Molecular FormulaC10H7N3O6S
Molecular Weight297.25 g/mol
Exact Mass297.01
IUPAC Name5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid
SMILESCn1c(-c2sccc2[N+](=O)[O-])nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C10H7N3O6S/c1-12-8(7-4(13(18)19)2-3-20-7)11-5(10(16)17)6(14)9(12)15/h2-3,14H,1H3,(H,16,17)
InChIKeyHVWIMZGMCCCTMN-UHFFFAOYSA-N
XLogP0.82
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
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

5-Hydroxy-1-methyl-6-oxo-2-(2-thienyl)pyrimidine-4-carboxylic acid
CID 54727893
5,6-Dihydroxy-2-(3-nitro-2-thienyl)pyrimidine-4-carboxylic acid
CID 135465482
(3-Amino-2-thienyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434542
5,6-Dihydroxy-2-(4-nitro-2-thienyl)pyrimidine-4-carboxylic acid
CID 135434616
1-Allyl-5-hydroxy-2-(3-nitro-2-thienyl)-6-oxo-pyrimidine-4-carboxylic acid
CID 54713243
1-Benzyl-5-hydroxy-2-(3-nitro-2-thienyl)-6-oxo-pyrimidine-4-carboxylic acid
CID 54717321
5,6-Dihydroxy-2-(5-nitro-2-thienyl)pyrimidine-4-carboxylic acid
CID 135434620
2-(3-Acetamido-2-thienyl)-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 135434563
Methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate
CID 11610923
1-Ethyl-5-hydroxy-6-oxo-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 68881876
Methyl 1-methyl-5-[(2-methylpropan-2-yl)oxy]-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate
CID 68882272
2-[3-(Acetylamino)thien-2-yl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
CID 68882947

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid (CID 54717319) is 5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid is Cn1c(-c2sccc2[N+](=O)[O-])nc(C(=O)O)c(O)c1=O.
What is the InChIKey of 5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is HVWIMZGMCCCTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O6S/c1-12-8(7-4(13(18)19)2-3-20-7)11-5(10(16)17)6(14)9(12)15/h2-3,14H,1H3,(H,16,17).
What are the key properties of 5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid?
5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 297.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 54717319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).