4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine

C18H17N3O2S2 — CID 133303853

IUPAC4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine
SMILESCc1nc(-c2ccncc2)nc(Sc2ccccc2S(C)(=O)=O)c1C
InChIInChI=1S/C18H17N3O2S2/c1-12-13(2)20-17(14-8-10-19-11-9-14)21-18(12)24-15-6-4-5-7-16(15)25(3,22)23/h4-11H,1-3H3
InChIKeyYKNXTTYQMIUYIE-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.71
Rot. Bonds4

About 4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine

4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine (PubChem CID 133303853) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine
PubChem CID133303853
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine
SMILESCc1nc(-c2ccncc2)nc(Sc2ccccc2S(C)(=O)=O)c1C
InChIInChI=1S/C18H17N3O2S2/c1-12-13(2)20-17(14-8-10-19-11-9-14)21-18(12)24-15-6-4-5-7-16(15)25(3,22)23/h4-11H,1-3H3
InChIKeyYKNXTTYQMIUYIE-UHFFFAOYSA-N
XLogP3.71
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine
CID 133303887
4-(2-methyl-3-methylsulfonylphenyl)pyridine
CID 57448063
4,5,6-trimethyl-2-phenylpyrimidine
CID 21336303
5,6-dimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-pyridin-4-ylpyrimidin-4-amine
CID 133344239
2-(2-methylsulfonylphenyl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole
CID 75384950
4,6-dichloro-5-methyl-2-pyridin-4-ylpyrimidine
CID 63612812
5,6-dimethyl-N-(4-methylsulfanylbutyl)-2-pyridin-4-ylpyrimidin-4-amine
CID 133316495
4,5-dimethyl-6-piperazin-1-yl-2-pyridin-4-ylpyrimidine
CID 82169374
N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-1-phenylmethanesulfonamide
CID 72863472
4-(4-methylsulfonylphenyl)pyridine
CID 119085244
4-(4-fluorophenyl)sulfanyl-5,6-dimethyl-2-pyridin-2-ylpyrimidine
CID 56584722
4-methyl-5-propan-2-yl-2-pyridin-4-ylpyrimidine
CID 130210346

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine (CID 133303853) is 4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine is Cc1nc(-c2ccncc2)nc(Sc2ccccc2S(C)(=O)=O)c1C.
What is the InChIKey of 4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine?
The InChIKey is YKNXTTYQMIUYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-12-13(2)20-17(14-8-10-19-11-9-14)21-18(12)24-15-6-4-5-7-16(15)25(3,22)23/h4-11H,1-3H3.
What are the key properties of 4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine?
4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine has a molecular weight of 371.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-(2-methylsulfonylphenyl)sulfanyl-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 133303853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).