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

C13H21ClF3N5O2S — CID 135240706

IUPAC[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride
SMILESCC1(C)CN(c2nc(CN)cc(C(F)(F)F)n2)CCN1S(C)(=O)=O.Cl
InChIInChI=1S/C13H20F3N5O2S.ClH/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;1H
InChIKeyBTWUFEUJUNFXHC-UHFFFAOYSA-N
MW403.86 g/mol
LogP1.24
Rot. Bonds3

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

[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride (PubChem CID 135240706) has the molecular formula C13H21ClF3N5O2S and a molecular weight of 403.86 g/mol. Its IUPAC name is [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride
PubChem CID135240706
Molecular FormulaC13H21ClF3N5O2S
Molecular Weight403.86 g/mol
Exact Mass403.11
IUPAC Name[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride
SMILESCC1(C)CN(c2nc(CN)cc(C(F)(F)F)n2)CCN1S(C)(=O)=O.Cl
InChIInChI=1S/C13H20F3N5O2S.ClH/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;1H
InChIKeyBTWUFEUJUNFXHC-UHFFFAOYSA-N
XLogP1.24
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 51.24
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;hydrochloride?
The IUPAC name of [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride (CID 135240706) is [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride.
What is the SMILES notation for [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride?
The canonical SMILES for [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride is CC1(C)CN(c2nc(CN)cc(C(F)(F)F)n2)CCN1S(C)(=O)=O.Cl.
What is the InChIKey of [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride?
The InChIKey is BTWUFEUJUNFXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2S.ClH/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;1H.
What are the key properties of [2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride?
[2-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methanamine;hydrochloride has a molecular weight of 403.86 g/mol, XLogP of 1.24, 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;hydrochloride is sourced from PubChem (CID 135240706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).