2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine

C16H19N3O2S — CID 95825585

IUPAC2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine
SMILESCc1nc(-c2ccc(S(C)(=O)=O)cc2)cc([C@H]2CCNC2)n1
InChIInChI=1S/C16H19N3O2S/c1-11-18-15(9-16(19-11)13-7-8-17-10-13)12-3-5-14(6-4-12)22(2,20)21/h3-6,9,13,17H,7-8,10H2,1-2H3/t13-/m0/s1
InChIKeyQCJLBOATHPLFOD-ZDUSSCGKSA-N
MW317.41 g/mol
LogP1.93
Rot. Bonds3

About 2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine

2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine (PubChem CID 95825585) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine
PubChem CID95825585
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine
SMILESCc1nc(-c2ccc(S(C)(=O)=O)cc2)cc([C@H]2CCNC2)n1
InChIInChI=1S/C16H19N3O2S/c1-11-18-15(9-16(19-11)13-7-8-17-10-13)12-3-5-14(6-4-12)22(2,20)21/h3-6,9,13,17H,7-8,10H2,1-2H3/t13-/m0/s1
InChIKeyQCJLBOATHPLFOD-ZDUSSCGKSA-N
XLogP1.93
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120841276
4-(azetidin-3-yl)-6-(4-methoxyphenyl)-2-methylpyrimidine
CID 95846620
5-(4-methylsulfonylphenyl)-N-pyrrolidin-3-yl-1H-pyrazol-3-amine
CID 114697922
5-(4-methylsulfonylphenyl)-2-piperidin-4-yl-[1,3]thiazolo[5,4-b]pyridine
CID 131985315
6-(4-methoxyphenyl)-2-methyl-N-pyrrolidin-3-ylpyrimidin-4-amine
CID 82191981
4-(2-methyl-5-methylsulfonylphenyl)piperidine
CID 117386717
1-(4-methylsulfonylphenyl)-5-pyrrolidin-3-ylimidazole
CID 114717611
4,5-dimethyl-N-(2-methyl-6-pyrrolidin-3-ylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 175662288
4-(4-methylphenyl)-2-pyrrolidin-3-yl-1,3-thiazole
CID 116965359
6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole
CID 62069300
2-methyl-N-pyrimidin-2-yl-6-pyrrolidin-3-ylpyrimidin-4-amine
CID 110095196
5-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-thiazole
CID 150283484

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine?
The IUPAC name of 2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine (CID 95825585) is 2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine.
What is the SMILES notation for 2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine?
The canonical SMILES for 2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine is Cc1nc(-c2ccc(S(C)(=O)=O)cc2)cc([C@H]2CCNC2)n1.
What is the InChIKey of 2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine?
The InChIKey is QCJLBOATHPLFOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-18-15(9-16(19-11)13-7-8-17-10-13)12-3-5-14(6-4-12)22(2,20)21/h3-6,9,13,17H,7-8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine?
2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine has a molecular weight of 317.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine is sourced from PubChem (CID 95825585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).