5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine

C25H29N3O3S — CID 44612357

IUPAC5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(c3cccc(OCc4ccc(S(C)(=O)=O)cc4)c3)CC2)nc1
InChIInChI=1S/C25H29N3O3S/c1-3-19-16-26-25(27-17-19)28-13-11-21(12-14-28)22-5-4-6-23(15-22)31-18-20-7-9-24(10-8-20)32(2,29)30/h4-10,15-17,21H,3,11-14,18H2,1-2H3
InChIKeyTVZHRPAFNRLMRW-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.41
Rot. Bonds7

About 5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine

5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine (PubChem CID 44612357) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine
PubChem CID44612357
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(c3cccc(OCc4ccc(S(C)(=O)=O)cc4)c3)CC2)nc1
InChIInChI=1S/C25H29N3O3S/c1-3-19-16-26-25(27-17-19)28-13-11-21(12-14-28)22-5-4-6-23(15-22)31-18-20-7-9-24(10-8-20)32(2,29)30/h4-10,15-17,21H,3,11-14,18H2,1-2H3
InChIKeyTVZHRPAFNRLMRW-UHFFFAOYSA-N
XLogP4.41
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine (CID 44612357) is 5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC(c3cccc(OCc4ccc(S(C)(=O)=O)cc4)c3)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine?
The InChIKey is TVZHRPAFNRLMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-3-19-16-26-25(27-17-19)28-13-11-21(12-14-28)22-5-4-6-23(15-22)31-18-20-7-9-24(10-8-20)32(2,29)30/h4-10,15-17,21H,3,11-14,18H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine has a molecular weight of 451.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 44612357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).