2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid

C11H8N4O5S — CID 136726964

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
SMILESCc1cc(=O)[nH]c(Sc2ncc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C11H8N4O5S/c1-5-2-8(16)14-11(13-5)21-9-7(10(17)18)3-6(4-12-9)15(19)20/h2-4H,1H3,(H,17,18)(H,13,14,16)
InChIKeyINYJTNQKQWLDNI-UHFFFAOYSA-N
MW308.28 g/mol
LogP1.23
Rot. Bonds4

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid (PubChem CID 136726964) has the molecular formula C11H8N4O5S and a molecular weight of 308.28 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
PubChem CID136726964
Molecular FormulaC11H8N4O5S
Molecular Weight308.28 g/mol
Exact Mass308.02
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
SMILESCc1cc(=O)[nH]c(Sc2ncc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C11H8N4O5S/c1-5-2-8(16)14-11(13-5)21-9-7(10(17)18)3-6(4-12-9)15(19)20/h2-4H,1H3,(H,17,18)(H,13,14,16)
InChIKeyINYJTNQKQWLDNI-UHFFFAOYSA-N
XLogP1.23
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
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

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 114046882
5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid
CID 135933580
3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886230
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid
CID 114046890
2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 62477880
4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one
CID 135697570
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
ethane;5-nitro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 143070523
6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid
CID 94919757

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid (CID 136726964) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid is Cc1cc(=O)[nH]c(Sc2ncc([N+](=O)[O-])cc2C(=O)O)n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The InChIKey is INYJTNQKQWLDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5S/c1-5-2-8(16)14-11(13-5)21-9-7(10(17)18)3-6(4-12-9)15(19)20/h2-4H,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid has a molecular weight of 308.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 136726964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).