[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine

C13H20F3N5O2S — CID 135240638

IUPAC[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine
SMILESCC1(C)CN(c2nc(CN)cc(C(F)(F)F)n2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H20F3N5O2S/c1-12(2)8-20(4-5-21(12)24(3,22)23)11-18-9(7-17)6-10(19-11)13(14,15)16/h6H,4-5,7-8,17H2,1-3H3
InChIKeyNBJUUNVOXFZWPE-UHFFFAOYSA-N
MW367.40 g/mol
LogP0.81
Rot. Bonds3

About [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine

[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine (PubChem CID 135240638) has the molecular formula C13H20F3N5O2S and a molecular weight of 367.40 g/mol. Its IUPAC name is [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine.

Molecular Properties

Compound Name[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine
PubChem CID135240638
Molecular FormulaC13H20F3N5O2S
Molecular Weight367.40 g/mol
Exact Mass367.13
IUPAC Name[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine
SMILESCC1(C)CN(c2nc(CN)cc(C(F)(F)F)n2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H20F3N5O2S/c1-12(2)8-20(4-5-21(12)24(3,22)23)11-18-9(7-17)6-10(19-11)13(14,15)16/h6H,4-5,7-8,17H2,1-3H3
InChIKeyNBJUUNVOXFZWPE-UHFFFAOYSA-N
XLogP0.81
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine?
The IUPAC name of [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine (CID 135240638) is [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine.
What is the SMILES notation for [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine?
The canonical SMILES for [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine is CC1(C)CN(c2nc(CN)cc(C(F)(F)F)n2)CCN1S(C)(=O)=O.
What is the InChIKey of [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine?
The InChIKey is NBJUUNVOXFZWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2S/c1-12(2)8-20(4-5-21(12)24(3,22)23)11-18-9(7-17)6-10(19-11)13(14,15)16/h6H,4-5,7-8,17H2,1-3H3.
What are the key properties of [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine?
[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine has a molecular weight of 367.40 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine is sourced from PubChem (CID 135240638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).