4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid

C10H7N3O3S — CID 114574132

IUPAC4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2cc(=O)[nH]cn2)ccn1
InChIInChI=1S/C10H7N3O3S/c14-8-4-9(13-5-12-8)17-6-1-2-11-7(3-6)10(15)16/h1-5H,(H,15,16)(H,12,13,14)
InChIKeyYEJDHHJSDIJZAK-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.01
Rot. Bonds3

About 4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid

4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 114574132) has the molecular formula C10H7N3O3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID114574132
Molecular FormulaC10H7N3O3S
Molecular Weight249.25 g/mol
Exact Mass249.02
IUPAC Name4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2cc(=O)[nH]cn2)ccn1
InChIInChI=1S/C10H7N3O3S/c14-8-4-9(13-5-12-8)17-6-1-2-11-7(3-6)10(15)16/h1-5H,(H,15,16)(H,12,13,14)
InChIKeyYEJDHHJSDIJZAK-UHFFFAOYSA-N
XLogP1.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 79554477
cyclopropane;6-oxo-1H-pyrimidine-4-carboxylic acid
CID 175268591
4-(6-methylpyrimidin-4-yl)sulfanylpyridine-2-carboxylic acid
CID 79554237
4-pyridazin-3-ylsulfanylpyridine-2-carboxylic acid
CID 79554069
4-(2-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43143103
4-(2-hydroxyphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114581051
4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid
CID 79554205
4-(5-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 61382658
4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43330711
4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 81294635
4-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-2-carboxylic acid
CID 79554396
4-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 43143115

Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid (CID 114574132) is 4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid is O=C(O)c1cc(Sc2cc(=O)[nH]cn2)ccn1.
What is the InChIKey of 4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is YEJDHHJSDIJZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3S/c14-8-4-9(13-5-12-8)17-6-1-2-11-7(3-6)10(15)16/h1-5H,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid?
4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 114574132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).