6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid

C10H8ClN5O2S — CID 63379956

IUPAC6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESNc1cc(N)nc(Sc2nc(Cl)ccc2C(=O)O)n1
InChIInChI=1S/C10H8ClN5O2S/c11-5-2-1-4(9(17)18)8(14-5)19-10-15-6(12)3-7(13)16-10/h1-3H,(H,17,18)(H4,12,13,15,16)
InChIKeyUWRFLJCPOZZSSP-UHFFFAOYSA-N
MW297.73 g/mol
LogP1.54
Rot. Bonds3

About 6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid

6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 63379956) has the molecular formula C10H8ClN5O2S and a molecular weight of 297.73 g/mol. Its IUPAC name is 6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID63379956
Molecular FormulaC10H8ClN5O2S
Molecular Weight297.73 g/mol
Exact Mass297.01
IUPAC Name6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESNc1cc(N)nc(Sc2nc(Cl)ccc2C(=O)O)n1
InChIInChI=1S/C10H8ClN5O2S/c11-5-2-1-4(9(17)18)8(14-5)19-10-15-6(12)3-7(13)16-10/h1-3H,(H,17,18)(H4,12,13,15,16)
InChIKeyUWRFLJCPOZZSSP-UHFFFAOYSA-N
XLogP1.54
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid (CID 63379956) is 6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid is Nc1cc(N)nc(Sc2nc(Cl)ccc2C(=O)O)n1.
What is the InChIKey of 6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is UWRFLJCPOZZSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O2S/c11-5-2-1-4(9(17)18)8(14-5)19-10-15-6(12)3-7(13)16-10/h1-3H,(H,17,18)(H4,12,13,15,16).
What are the key properties of 6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 297.73 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 63379956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).