N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine

C12H15F3N4 — CID 59363654

IUPACN-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(NC[C@@H]2C[C@H]3C[C@H]3CN2)nc1
InChIInChI=1S/C12H15F3N4/c13-12(14,15)9-4-17-11(18-5-9)19-6-10-2-7-1-8(7)3-16-10/h4-5,7-8,10,16H,1-3,6H2,(H,17,18,19)/t7-,8+,10+/m1/s1
InChIKeyZHHLVIGDRIBNJH-WEDXCCLWSA-N
MW272.27 g/mol
LogP1.91
Rot. Bonds3

About N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 59363654) has the molecular formula C12H15F3N4 and a molecular weight of 272.27 g/mol. Its IUPAC name is N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID59363654
Molecular FormulaC12H15F3N4
Molecular Weight272.27 g/mol
Exact Mass272.12
IUPAC NameN-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(NC[C@@H]2C[C@H]3C[C@H]3CN2)nc1
InChIInChI=1S/C12H15F3N4/c13-12(14,15)9-4-17-11(18-5-9)19-6-10-2-7-1-8(7)3-16-10/h4-5,7-8,10,16H,1-3,6H2,(H,17,18,19)/t7-,8+,10+/m1/s1
InChIKeyZHHLVIGDRIBNJH-WEDXCCLWSA-N
XLogP1.91
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Cyclohexyl-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butylamine
CID 15729927
5-{[rel-(3R,4S)-3-amino-4-cyclopropyl-1-pyrrolidinyl]methyl}-N-ethyl-2-pyrimidinamine dihydrochloride
CID 72860282
8-(2,2,2-Trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 134790071
2-(Piperazin-1-YL)-5-(trifluoromethyl)pyrimidine
CID 16314797
2-(Piperidin-2-yl)-5-(trifluoromethyl)pyrimidine hydrochloride
CID 155859066
[3-Methyl-1-(5-methylpyrimidin-2-yl)piperidin-2-yl]methanamine
CID 64021747
(4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-4-amine
CID 97886633
(1R)-1-cyclohexyl-N-(5-methylpyrimidin-2-yl)ethane-1,2-diamine
CID 164641124
5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-2-amine
CID 22135716
5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]-N-cyclopropylpyrimidin-2-amine
CID 58228215
5-[2-Amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-amine
CID 58228495
1,1-dimethylethyl(1R,4S,6R)-4-({[5-(trifluoromethyl)-2-pyrimidinyl]amino}methyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363723

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 59363654) is N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(NC[C@@H]2C[C@H]3C[C@H]3CN2)nc1.
What is the InChIKey of N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZHHLVIGDRIBNJH-WEDXCCLWSA-N. The full InChI is InChI=1S/C12H15F3N4/c13-12(14,15)9-4-17-11(18-5-9)19-6-10-2-7-1-8(7)3-16-10/h4-5,7-8,10,16H,1-3,6H2,(H,17,18,19)/t7-,8+,10+/m1/s1.
What are the key properties of N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 272.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 59363654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).