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

C21H27ClN4O2S — CID 54580747

IUPAC5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)cc1
InChIInChI=1S/C21H27ClN4O2S/c1-29(27,28)20-4-2-19(3-5-20)25-10-6-16(7-11-25)17-8-12-26(13-9-17)21-23-14-18(22)15-24-21/h2-5,14-17H,6-13H2,1H3
InChIKeyPYPROMLQJSTKNW-UHFFFAOYSA-N
MW434.99 g/mol
LogP3.67
Rot. Bonds4

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

5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine (PubChem CID 54580747) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine
PubChem CID54580747
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC Name5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)cc1
InChIInChI=1S/C21H27ClN4O2S/c1-29(27,28)20-4-2-19(3-5-20)25-10-6-16(7-11-25)17-8-12-26(13-9-17)21-23-14-18(22)15-24-21/h2-5,14-17H,6-13H2,1H3
InChIKeyPYPROMLQJSTKNW-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine (CID 54580747) is 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)cc1.
What is the InChIKey of 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
The InChIKey is PYPROMLQJSTKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-29(27,28)20-4-2-19(3-5-20)25-10-6-16(7-11-25)17-8-12-26(13-9-17)21-23-14-18(22)15-24-21/h2-5,14-17H,6-13H2,1H3.
What are the key properties of 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine has a molecular weight of 434.99 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 54580747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).