2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone

C17H19N3OS — CID 865548

IUPAC2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(N2CCCC2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C17H19N3OS/c1-13-11-16(20-9-5-6-10-20)19-17(18-13)22-12-15(21)14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyIFTINVNLGQEZBR-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.36
Rot. Bonds5

About 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone

2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone (PubChem CID 865548) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone
PubChem CID865548
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(N2CCCC2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C17H19N3OS/c1-13-11-16(20-9-5-6-10-20)19-17(18-13)22-12-15(21)14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyIFTINVNLGQEZBR-UHFFFAOYSA-N
XLogP3.36
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 4548131
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
CID 2198262
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methylphenyl)ethanone
CID 55058139
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylpropan-2-one
CID 4580656
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 2238750
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 36615315
N-(benzylideneamino)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetamide
CID 4684327
2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid
CID 22299989
4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid
CID 100802415
[5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42825099
4-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42803255
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone (CID 865548) is 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone is Cc1cc(N2CCCC2)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is IFTINVNLGQEZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-13-11-16(20-9-5-6-10-20)19-17(18-13)22-12-15(21)14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3.
What are the key properties of 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 313.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 865548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).