5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine

C17H19F3N4O2S — CID 56665739

IUPAC5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine
SMILESCS(=O)(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cncnc2)CC1
InChIInChI=1S/C17H19F3N4O2S/c1-27(25,26)24-8-6-23(7-9-24)16(14-10-21-12-22-11-14)13-2-4-15(5-3-13)17(18,19)20/h2-5,10-12,16H,6-9H2,1H3
InChIKeyMDUOJAFGSWUYND-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.16
Rot. Bonds4

About 5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine

5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine (PubChem CID 56665739) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine.

Molecular Properties

Compound Name5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine
PubChem CID56665739
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine
SMILESCS(=O)(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cncnc2)CC1
InChIInChI=1S/C17H19F3N4O2S/c1-27(25,26)24-8-6-23(7-9-24)16(14-10-21-12-22-11-14)13-2-4-15(5-3-13)17(18,19)20/h2-5,10-12,16H,6-9H2,1H3
InChIKeyMDUOJAFGSWUYND-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine?
The IUPAC name of 5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine (CID 56665739) is 5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine.
What is the SMILES notation for 5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine?
The canonical SMILES for 5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine is CS(=O)(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cncnc2)CC1.
What is the InChIKey of 5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine?
The InChIKey is MDUOJAFGSWUYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c1-27(25,26)24-8-6-23(7-9-24)16(14-10-21-12-22-11-14)13-2-4-15(5-3-13)17(18,19)20/h2-5,10-12,16H,6-9H2,1H3.
What are the key properties of 5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine?
5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine has a molecular weight of 400.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine is sourced from PubChem (CID 56665739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).