5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine

C22H30N4O2S — CID 54583894

IUPAC5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine
SMILESCc1cnc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)nc1
InChIInChI=1S/C22H30N4O2S/c1-17-15-23-22(24-16-17)26-13-9-19(10-14-26)18-7-11-25(12-8-18)20-3-5-21(6-4-20)29(2,27)28/h3-6,15-16,18-19H,7-14H2,1-2H3
InChIKeyMNTULTNMBIANEZ-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.32
Rot. Bonds4

About 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine

5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine (PubChem CID 54583894) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine
PubChem CID54583894
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine
SMILESCc1cnc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)nc1
InChIInChI=1S/C22H30N4O2S/c1-17-15-23-22(24-16-17)26-13-9-19(10-14-26)18-7-11-25(12-8-18)20-3-5-21(6-4-20)29(2,27)28/h3-6,15-16,18-19H,7-14H2,1-2H3
InChIKeyMNTULTNMBIANEZ-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine (CID 54583894) is 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine is Cc1cnc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)nc1.
What is the InChIKey of 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
The InChIKey is MNTULTNMBIANEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-17-15-23-22(24-16-17)26-13-9-19(10-14-26)18-7-11-25(12-8-18)20-3-5-21(6-4-20)29(2,27)28/h3-6,15-16,18-19H,7-14H2,1-2H3.
What are the key properties of 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine has a molecular weight of 414.58 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 54583894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).