4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine

C12H19N3OS — CID 97162795

IUPAC4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine
SMILESCc1cc(C)nc([S@@](=O)C[C@H]2CCCNC2)n1
InChIInChI=1S/C12H19N3OS/c1-9-6-10(2)15-12(14-9)17(16)8-11-4-3-5-13-7-11/h6,11,13H,3-5,7-8H2,1-2H3/t11-,17-/m0/s1
InChIKeyWIEHZDZXJANRKQ-GTNSWQLSSA-N
MW253.37 g/mol
LogP1.20
Rot. Bonds3

About 4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine

4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine (PubChem CID 97162795) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine
PubChem CID97162795
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine
SMILESCc1cc(C)nc([S@@](=O)C[C@H]2CCCNC2)n1
InChIInChI=1S/C12H19N3OS/c1-9-6-10(2)15-12(14-9)17(16)8-11-4-3-5-13-7-11/h6,11,13H,3-5,7-8H2,1-2H3/t11-,17-/m0/s1
InChIKeyWIEHZDZXJANRKQ-GTNSWQLSSA-N
XLogP1.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dimethyl-2-(pyrrolidin-3-ylmethylsulfinyl)pyrimidine;hydrochloride
CID 71638379
4-methyl-2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine
CID 97163111
5-chloro-2-(piperidin-3-ylmethylsulfinyl)pyrimidine
CID 71640119
4-chloro-6-methyl-2-[(S)-piperidin-4-ylmethylsulfinyl]pyrimidine
CID 97163199
4-methyl-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]pyridine
CID 97163051
4,6-dimethyl-2-(piperidin-3-ylmethylsulfanyl)pyrimidine
CID 62305322
4,6-dimethyl-2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]pyrimidine
CID 120847701
4-chloro-6-methyl-2-(pyrrolidin-2-ylmethylsulfinyl)pyrimidine
CID 71639195
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263
2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]pyridine
CID 97166321
3-methyl-6-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]pyridazine
CID 97162978
4,6-dimethyl-2-piperidin-3-ylpyrimidine
CID 63317441

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine?
The IUPAC name of 4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine (CID 97162795) is 4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine is Cc1cc(C)nc([S@@](=O)C[C@H]2CCCNC2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine?
The InChIKey is WIEHZDZXJANRKQ-GTNSWQLSSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-6-10(2)15-12(14-9)17(16)8-11-4-3-5-13-7-11/h6,11,13H,3-5,7-8H2,1-2H3/t11-,17-/m0/s1.
What are the key properties of 4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine?
4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine has a molecular weight of 253.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(S)-[(3S)-piperidin-3-yl]methylsulfinyl]pyrimidine is sourced from PubChem (CID 97162795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).