4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

C11H8BrN3O2S — CID 102973824

IUPAC4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CSc1ncccc1Br
InChIInChI=1S/C11H8BrN3O2S/c12-8-2-1-3-14-10(8)18-5-9-7(11(16)17)4-13-6-15-9/h1-4,6H,5H2,(H,16,17)
InChIKeyHHHKRPAMEKKNRN-UHFFFAOYSA-N
MW326.18 g/mol
LogP2.62
Rot. Bonds4

About 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 102973824) has the molecular formula C11H8BrN3O2S and a molecular weight of 326.18 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
PubChem CID102973824
Molecular FormulaC11H8BrN3O2S
Molecular Weight326.18 g/mol
Exact Mass324.95
IUPAC Name4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CSc1ncccc1Br
InChIInChI=1S/C11H8BrN3O2S/c12-8-2-1-3-14-10(8)18-5-9-7(11(16)17)4-13-6-15-9/h1-4,6H,5H2,(H,16,17)
InChIKeyHHHKRPAMEKKNRN-UHFFFAOYSA-N
XLogP2.62
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630068
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540869
4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973843
4-(furan-2-ylmethylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 102973750
4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973740
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103257740
4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973769
4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 61373158
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
3-bromo-2-(methylsulfanylmethylsulfanyl)pyridine
CID 130835217

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (CID 102973824) is 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CSc1ncccc1Br.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is HHHKRPAMEKKNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O2S/c12-8-2-1-3-14-10(8)18-5-9-7(11(16)17)4-13-6-15-9/h1-4,6H,5H2,(H,16,17).
What are the key properties of 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 326.18 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).