trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine

C12H17F3N4 — CID 141279797

IUPACtrans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine
SMILESCN[C@@H]1CCCC[C@H]1Nc1ncncc1C(F)(F)F
InChIInChI=1S/C12H17F3N4/c1-16-9-4-2-3-5-10(9)19-11-8(12(13,14)15)6-17-7-18-11/h6-7,9-10,16H,2-5H2,1H3,(H,17,18,19)/t9-,10-/m1/s1
InChIKeyYNJMAHDGWVPPAF-NXEZZACHSA-N
MW274.29 g/mol
LogP2.44
Rot. Bonds3

About trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine

trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine (PubChem CID 141279797) has the molecular formula C12H17F3N4 and a molecular weight of 274.29 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine
PubChem CID141279797
Molecular FormulaC12H17F3N4
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Nametrans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine
SMILESCN[C@@H]1CCCC[C@H]1Nc1ncncc1C(F)(F)F
InChIInChI=1S/C12H17F3N4/c1-16-9-4-2-3-5-10(9)19-11-8(12(13,14)15)6-17-7-18-11/h6-7,9-10,16H,2-5H2,1H3,(H,17,18,19)/t9-,10-/m1/s1
InChIKeyYNJMAHDGWVPPAF-NXEZZACHSA-N
XLogP2.44
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-cyclohexyl-5-fluoropyrimidin-4-amine
CID 3573094
4-Amino-2-cyclohexylamino-5-pyrimidinecarbonitrile
CID 4163635
US10266549, Example 168c
CID 118908038
5-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)pyrimidin-2-amine
CID 72928341
N-methyl-5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]pyrimidin-2-amine
CID 73945372
N-methyl-5-[[methyl-(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrimidin-2-amine
CID 95857554
2-(Piperazin-1-YL)-5-(trifluoromethyl)pyrimidine
CID 16314797
N2,N4-dicyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118908048
2-(Piperidin-2-yl)-5-(trifluoromethyl)pyrimidine hydrochloride
CID 155859066
1-[5-(Trifluoromethyl)pyrimidin-2-yl]ethan-1-aminehydrochloride
CID 167311280
N~2~-(2-azepan-1-ylethyl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine
CID 50979317
[3-Methyl-1-(5-methylpyrimidin-2-yl)piperidin-2-yl]methanamine
CID 64021747

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine (CID 141279797) is trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine is CN[C@@H]1CCCC[C@H]1Nc1ncncc1C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine?
The InChIKey is YNJMAHDGWVPPAF-NXEZZACHSA-N. The full InChI is InChI=1S/C12H17F3N4/c1-16-9-4-2-3-5-10(9)19-11-8(12(13,14)15)6-17-7-18-11/h6-7,9-10,16H,2-5H2,1H3,(H,17,18,19)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine has a molecular weight of 274.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-methyl-2-N-[5-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 141279797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).