4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine

C16H19N3O2S — CID 1476707

IUPAC4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
SMILESCS(=O)(=O)Cc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C16H19N3O2S/c1-22(20,21)12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyXVESHLWLQJLGGM-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.29
Rot. Bonds4

About 4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine

4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 1476707) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID1476707
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
SMILESCS(=O)(=O)Cc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C16H19N3O2S/c1-22(20,21)12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyXVESHLWLQJLGGM-UHFFFAOYSA-N
XLogP2.29
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-Diaminopyrimidine derivative, 13
CID 11690097
4-(Methanesulfonylmethyl)-2-(pyridin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine
CID 3811929
N,N-dimethyl-2-[(4-methylbenzyl)sulfonyl]-5,6,7,8-tetrahydro-4-quinazolinamine
CID 1480945
4-(3-(Methylsulfonyl)phenyl)-6-propylpyrimidine-2-carbonitrile
CID 46881450
N,2-dimethyl-N-(4-methylsulfinylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 122628501
4-(trifluoromethyl)-6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335917
2-{[2-(Benzylsulfonyl)ethyl]sulfanyl}-4,6-dimethylpyrimidine
CID 675677
2-(4-Methyl-6-phenylpyrimidin-2-ylthio)-1-pyrrolidinylethan-1-one
CID 722455
N-benzyl-N,6-dimethyl-2-phenylpyrimidin-4-amine
CID 746584
Isopropyl 2-phenyl-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852314
Isopropyl [2-phenyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]methyl sulfide
CID 1479524
N-Methyl-2-phenyl-6-((phenylsulfinyl)methyl)-4-pyrimidinamine
CID 1489490

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine (CID 1476707) is 4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine is CS(=O)(=O)Cc1cc(N2CCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is XVESHLWLQJLGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-22(20,21)12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3.
What are the key properties of 4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 317.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 1476707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).