(2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

C9H12F3N3O2 — CID 118424172

IUPAC(2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(N)ncc1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-4(16)5(2)17-7-6(9(10,11)12)3-14-8(13)15-7/h3-5,16H,1-2H3,(H2,13,14,15)/t4-,5-/m1/s1
InChIKeyJTNKCOIGTFFKPR-RFZPGFLSSA-N
MW251.21 g/mol
LogP1.23
Rot. Bonds3

About (2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

(2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 118424172) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is (2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
PubChem CID118424172
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name(2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(N)ncc1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-4(16)5(2)17-7-6(9(10,11)12)3-14-8(13)15-7/h3-5,16H,1-2H3,(H2,13,14,15)/t4-,5-/m1/s1
InChIKeyJTNKCOIGTFFKPR-RFZPGFLSSA-N
XLogP1.23
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of (2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (CID 118424172) is (2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is C[C@@H](O)[C@@H](C)Oc1nc(N)ncc1C(F)(F)F.
What is the InChIKey of (2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is JTNKCOIGTFFKPR-RFZPGFLSSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-4(16)5(2)17-7-6(9(10,11)12)3-14-8(13)15-7/h3-5,16H,1-2H3,(H2,13,14,15)/t4-,5-/m1/s1.
What are the key properties of (2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
(2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 251.21 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 118424172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).