2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine

C15H25N3O2S — CID 95525185

IUPAC2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine
SMILESCC(C)CCc1ncc(S(C)(=O)=O)c([C@@H]2CCCNC2)n1
InChIInChI=1S/C15H25N3O2S/c1-11(2)6-7-14-17-10-13(21(3,19)20)15(18-14)12-5-4-8-16-9-12/h10-12,16H,4-9H2,1-3H3/t12-/m1/s1
InChIKeyXNOACPPBCZPICU-GFCCVEGCSA-N
MW311.45 g/mol
LogP1.94
Rot. Bonds5

About 2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine

2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine (PubChem CID 95525185) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine.

Molecular Properties

Compound Name2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine
PubChem CID95525185
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine
SMILESCC(C)CCc1ncc(S(C)(=O)=O)c([C@@H]2CCCNC2)n1
InChIInChI=1S/C15H25N3O2S/c1-11(2)6-7-14-17-10-13(21(3,19)20)15(18-14)12-5-4-8-16-9-12/h10-12,16H,4-9H2,1-3H3/t12-/m1/s1
InChIKeyXNOACPPBCZPICU-GFCCVEGCSA-N
XLogP1.94
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897235
N,N-diethyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 56918134
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
N-cycloheptyl-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897104
1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride
CID 154888601
1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride
CID 154885101
N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 95894728
2-(4-methylpiperazin-1-yl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine
CID 95543227
2-(4-methylpiperazin-1-yl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine
CID 95543228
1-[5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidin-2-yl]piperidin-4-ol
CID 95894083
N-methyl-5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyridin-2-ylethyl)pyrimidin-2-amine;dihydrochloride
CID 154886844
N-[(3-ethylimidazol-4-yl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70712491

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine?
The IUPAC name of 2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine (CID 95525185) is 2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine.
What is the SMILES notation for 2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine?
The canonical SMILES for 2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine is CC(C)CCc1ncc(S(C)(=O)=O)c([C@@H]2CCCNC2)n1.
What is the InChIKey of 2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine?
The InChIKey is XNOACPPBCZPICU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11(2)6-7-14-17-10-13(21(3,19)20)15(18-14)12-5-4-8-16-9-12/h10-12,16H,4-9H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine?
2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine has a molecular weight of 311.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine is sourced from PubChem (CID 95525185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).