2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine

C26H38N4O2S — CID 158496312

IUPAC2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine
SMILESCC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCN(c4ncccn4)CC3)cc2)CC1
InChIInChI=1S/C26H38N4O2S/c1-21(2)33(31,32)20-24-8-6-22(7-9-24)4-5-23-10-12-25(13-11-23)29-16-18-30(19-17-29)26-27-14-3-15-28-26/h3,10-15,21-22,24H,4-9,16-20H2,1-2H3
InChIKeyWCMDUXAZYJVNAF-UHFFFAOYSA-N
MW470.68 g/mol
LogP4.37
Rot. Bonds8

About 2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine

2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine (PubChem CID 158496312) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine
PubChem CID158496312
Molecular FormulaC26H38N4O2S
Molecular Weight470.68 g/mol
Exact Mass470.27
IUPAC Name2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine
SMILESCC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCN(c4ncccn4)CC3)cc2)CC1
InChIInChI=1S/C26H38N4O2S/c1-21(2)33(31,32)20-24-8-6-22(7-9-24)4-5-23-10-12-25(13-11-23)29-16-18-30(19-17-29)26-27-14-3-15-28-26/h3,10-15,21-22,24H,4-9,16-20H2,1-2H3
InChIKeyWCMDUXAZYJVNAF-UHFFFAOYSA-N
XLogP4.37
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine (CID 158496312) is 2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine is CC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCN(c4ncccn4)CC3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine?
The InChIKey is WCMDUXAZYJVNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2S/c1-21(2)33(31,32)20-24-8-6-22(7-9-24)4-5-23-10-12-25(13-11-23)29-16-18-30(19-17-29)26-27-14-3-15-28-26/h3,10-15,21-22,24H,4-9,16-20H2,1-2H3.
What are the key properties of 2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine?
2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine has a molecular weight of 470.68 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 158496312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).