(2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol

C9H12F3N3O — CID 141126353

IUPAC(2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1ncncc1C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-2-6(4-16)15-8-7(9(10,11)12)3-13-5-14-8/h3,5-6,16H,2,4H2,1H3,(H,13,14,15)/t6-/m1/s1
InChIKeyHSJCRDKNNMQDSL-ZCFIWIBFSA-N
MW235.21 g/mol
LogP1.68
Rot. Bonds4

About (2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol

(2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 141126353) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is (2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
PubChem CID141126353
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name(2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1ncncc1C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-2-6(4-16)15-8-7(9(10,11)12)3-13-5-14-8/h3,5-6,16H,2,4H2,1H3,(H,13,14,15)/t6-/m1/s1
InChIKeyHSJCRDKNNMQDSL-ZCFIWIBFSA-N
XLogP1.68
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-Amino-5-methylpyrimidin-4-yl)amino]-2,2-dimethylpropan-1-ol
CID 115366465
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]ethanol
CID 1928143
(2R)-2-(pyrimidin-2-ylamino)butan-1-ol
CID 57328192
(2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol
CID 94405683
2-Amino-3-(5-methylpyrimidin-2-yl)propan-1-ol
CID 138991302
(2R)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol
CID 94405684
4-N-(2,2-difluoroethyl)-5-fluoro-2-N-(2-methoxyethyl)-2-N-methylpyrimidine-2,4-diamine
CID 126829731
1-[2-[2-Hydroxyethyl(methyl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20458210
N'-[[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]propane-1,3-diamine
CID 21698008
4-N-ethyl-2-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 57584512
2-butoxy-5-fluoro-N-propan-2-ylpyrimidin-4-amine
CID 57818435
3-(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-propan-1-ol
CID 57845437

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol (CID 141126353) is (2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol is CC[C@H](CO)Nc1ncncc1C(F)(F)F.
What is the InChIKey of (2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is HSJCRDKNNMQDSL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-2-6(4-16)15-8-7(9(10,11)12)3-13-5-14-8/h3,5-6,16H,2,4H2,1H3,(H,13,14,15)/t6-/m1/s1.
What are the key properties of (2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
(2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 235.21 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 141126353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).