2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine

C13H16F6N4O2S — CID 91631653

IUPAC2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)CCC(F)(F)F)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H16F6N4O2S/c1-9-20-10(13(17,18)19)8-11(21-9)22-3-5-23(6-4-22)26(24,25)7-2-12(14,15)16/h8H,2-7H2,1H3
InChIKeyXMPXPXRTHSVCGN-UHFFFAOYSA-N
MW406.35 g/mol
LogP2.21
Rot. Bonds4

About 2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine

2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine (PubChem CID 91631653) has the molecular formula C13H16F6N4O2S and a molecular weight of 406.35 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
PubChem CID91631653
Molecular FormulaC13H16F6N4O2S
Molecular Weight406.35 g/mol
Exact Mass406.09
IUPAC Name2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)CCC(F)(F)F)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H16F6N4O2S/c1-9-20-10(13(17,18)19)8-11(21-9)22-3-5-23(6-4-22)26(24,25)7-2-12(14,15)16/h8H,2-7H2,1H3
InChIKeyXMPXPXRTHSVCGN-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 122350505
4-methyl-2-piperidin-1-yl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
CID 122339903
2-methyl-4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
CID 166606228
3-pyrrol-1-yl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyridazine
CID 122341744
2-methyl-4-(4-propylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine
CID 71800080
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122341200
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pyrimidine
CID 155976481
4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340585
4-imidazol-1-yl-2-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 56700168
1-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 91631597
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
CID 91631591
6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one
CID 166605343

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine (CID 91631653) is 2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine is Cc1nc(N2CCN(S(=O)(=O)CCC(F)(F)F)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
The InChIKey is XMPXPXRTHSVCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N4O2S/c1-9-20-10(13(17,18)19)8-11(21-9)22-3-5-23(6-4-22)26(24,25)7-2-12(14,15)16/h8H,2-7H2,1H3.
What are the key properties of 2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine has a molecular weight of 406.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 91631653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).