2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone

C18H14ClN3OS — CID 2810506

IUPAC2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone
SMILESCc1nc(-c2ccccn2)nc(SCC(=O)c2ccccc2)c1Cl
InChIInChI=1S/C18H14ClN3OS/c1-12-16(19)18(22-17(21-12)14-9-5-6-10-20-14)24-11-15(23)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyJROKQPJBAXRTQQ-UHFFFAOYSA-N
MW355.85 g/mol
LogP4.48
Rot. Bonds5

About 2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone

2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone (PubChem CID 2810506) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is 2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone
PubChem CID2810506
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC Name2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone
SMILESCc1nc(-c2ccccn2)nc(SCC(=O)c2ccccc2)c1Cl
InChIInChI=1S/C18H14ClN3OS/c1-12-16(19)18(22-17(21-12)14-9-5-6-10-20-14)24-11-15(23)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyJROKQPJBAXRTQQ-UHFFFAOYSA-N
XLogP4.48
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone (CID 2810506) is 2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone is Cc1nc(-c2ccccn2)nc(SCC(=O)c2ccccc2)c1Cl.
What is the InChIKey of 2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone?
The InChIKey is JROKQPJBAXRTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3OS/c1-12-16(19)18(22-17(21-12)14-9-5-6-10-20-14)24-11-15(23)13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of 2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone?
2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone has a molecular weight of 355.85 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 2810506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).