2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C17H19N3OS — CID 722455

IUPAC2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)N2CCCC2)n1
InChIInChI=1S/C17H19N3OS/c1-13-11-15(14-7-3-2-4-8-14)19-17(18-13)22-12-16(21)20-9-5-6-10-20/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyWTJDOQBGZPUOQE-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.17
Rot. Bonds4

About 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 722455) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID722455
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)N2CCCC2)n1
InChIInChI=1S/C17H19N3OS/c1-13-11-15(14-7-3-2-4-8-14)19-17(18-13)22-12-16(21)20-9-5-6-10-20/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyWTJDOQBGZPUOQE-UHFFFAOYSA-N
XLogP3.17
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 722455) is 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone is Cc1cc(-c2ccccc2)nc(SCC(=O)N2CCCC2)n1.
What is the InChIKey of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is WTJDOQBGZPUOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-13-11-15(14-7-3-2-4-8-14)19-17(18-13)22-12-16(21)20-9-5-6-10-20/h2-4,7-8,11H,5-6,9-10,12H2,1H3.
What are the key properties of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 313.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 722455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).