5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine

C17H19N3O2S — CID 163959479

IUPAC5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine
SMILESCc1nc(S(C)(=O)=O)nc(N2C=CCC2)c1Cc1ccccc1
InChIInChI=1S/C17H19N3O2S/c1-13-15(12-14-8-4-3-5-9-14)16(20-10-6-7-11-20)19-17(18-13)23(2,21)22/h3-6,8-10H,7,11-12H2,1-2H3
InChIKeySGGHVBAOXUZJPJ-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.50
Rot. Bonds4

About 5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine

5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine (PubChem CID 163959479) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Name5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine
PubChem CID163959479
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine
SMILESCc1nc(S(C)(=O)=O)nc(N2C=CCC2)c1Cc1ccccc1
InChIInChI=1S/C17H19N3O2S/c1-13-15(12-14-8-4-3-5-9-14)16(20-10-6-7-11-20)19-17(18-13)23(2,21)22/h3-6,8-10H,7,11-12H2,1-2H3
InChIKeySGGHVBAOXUZJPJ-UHFFFAOYSA-N
XLogP2.50
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine
CID 58922965
1-(2-benzylphenyl)-2,3-dihydropyrrole
CID 162399358
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981
1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
CID 4621590
N-benzyl-4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxamide
CID 4232627
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
5-[(4-methoxyphenyl)methyl]-2,4-dimethyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 4172999
5-benzyl-2,4-dimethyl-6-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine
CID 108772905
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1027279
5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine
CID 46131978
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3609310

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine?
The IUPAC name of 5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine (CID 163959479) is 5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine.
What is the SMILES notation for 5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine?
The canonical SMILES for 5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine is Cc1nc(S(C)(=O)=O)nc(N2C=CCC2)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine?
The InChIKey is SGGHVBAOXUZJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-13-15(12-14-8-4-3-5-9-14)16(20-10-6-7-11-20)19-17(18-13)23(2,21)22/h3-6,8-10H,7,11-12H2,1-2H3.
What are the key properties of 5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine?
5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine has a molecular weight of 329.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-(2,3-dihydropyrrol-1-yl)-6-methyl-2-methylsulfonylpyrimidine is sourced from PubChem (CID 163959479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).