1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride

C12H19Cl2F3N4 — CID 154906188

IUPAC1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride
SMILESCc1nc(C(F)(F)F)ncc1CN1CCCC(N)C1.Cl.Cl
InChIInChI=1S/C12H17F3N4.2ClH/c1-8-9(5-17-11(18-8)12(13,14)15)6-19-4-2-3-10(16)7-19;;/h5,10H,2-4,6-7,16H2,1H3;2*1H
InChIKeyNIKGWTRJGRSLFE-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.57
Rot. Bonds2

About 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride

1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride (PubChem CID 154906188) has the molecular formula C12H19Cl2F3N4 and a molecular weight of 347.21 g/mol. Its IUPAC name is 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride
PubChem CID154906188
Molecular FormulaC12H19Cl2F3N4
Molecular Weight347.21 g/mol
Exact Mass346.09
IUPAC Name1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride
SMILESCc1nc(C(F)(F)F)ncc1CN1CCCC(N)C1.Cl.Cl
InChIInChI=1S/C12H17F3N4.2ClH/c1-8-9(5-17-11(18-8)12(13,14)15)6-19-4-2-3-10(16)7-19;;/h5,10H,2-4,6-7,16H2,1H3;2*1H
InChIKeyNIKGWTRJGRSLFE-UHFFFAOYSA-N
XLogP2.57
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-amine
CID 121498902
(3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride
CID 154905409
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 120834769
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 119909959
1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-amine
CID 122565038
(3S)-1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
CID 39221504
2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine
CID 162635741
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-3-amine;dihydrochloride
CID 119910249
1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910008
1-[(2-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-amine
CID 130825662
(3R)-1-[(2-chlorothiophen-3-yl)methyl]piperidin-3-amine;hydrochloride
CID 120845906
(3S)-1-[(4-fluoro-2-methylphenyl)methyl]piperidin-3-amine
CID 24904859

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride?
The IUPAC name of 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride (CID 154906188) is 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride.
What is the SMILES notation for 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride?
The canonical SMILES for 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride is Cc1nc(C(F)(F)F)ncc1CN1CCCC(N)C1.Cl.Cl.
What is the InChIKey of 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride?
The InChIKey is NIKGWTRJGRSLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4.2ClH/c1-8-9(5-17-11(18-8)12(13,14)15)6-19-4-2-3-10(16)7-19;;/h5,10H,2-4,6-7,16H2,1H3;2*1H.
What are the key properties of 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride?
1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride has a molecular weight of 347.21 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-3-amine;dihydrochloride is sourced from PubChem (CID 154906188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).