4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid

C11H8ClN3O2S — CID 114214985

IUPAC4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(Sc2ccc(Cl)cn2)n1
InChIInChI=1S/C11H8ClN3O2S/c1-6-13-5-8(11(16)17)10(15-6)18-9-3-2-7(12)4-14-9/h2-5H,1H3,(H,16,17)
InChIKeyJFBKLRFAYWXBFG-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.68
Rot. Bonds3

About 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid

4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid (PubChem CID 114214985) has the molecular formula C11H8ClN3O2S and a molecular weight of 281.72 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid
PubChem CID114214985
Molecular FormulaC11H8ClN3O2S
Molecular Weight281.72 g/mol
Exact Mass281.00
IUPAC Name4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(Sc2ccc(Cl)cn2)n1
InChIInChI=1S/C11H8ClN3O2S/c1-6-13-5-8(11(16)17)10(15-6)18-9-3-2-7(12)4-14-9/h2-5H,1H3,(H,16,17)
InChIKeyJFBKLRFAYWXBFG-UHFFFAOYSA-N
XLogP2.68
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid (CID 114214985) is 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid is Cc1ncc(C(=O)O)c(Sc2ccc(Cl)cn2)n1.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is JFBKLRFAYWXBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2S/c1-6-13-5-8(11(16)17)10(15-6)18-9-3-2-7(12)4-14-9/h2-5H,1H3,(H,16,17).
What are the key properties of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid?
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 281.72 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).