(2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol

C12H16F3N3O4 — CID 167221861

IUPAC(2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol
SMILESC[C@H]1[C@@H](O)[C@@H](CO)OC[C@@H]1Nc1nccc(OC(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O4/c1-6-7(5-21-8(4-19)10(6)20)17-11-16-3-2-9(18-11)22-12(13,14)15/h2-3,6-8,10,19-20H,4-5H2,1H3,(H,16,17,18)/t6-,7+,8-,10-/m1/s1
InChIKeyGVFJKLVRTQUBCE-IBCQBUCCSA-N
MW323.27 g/mol
LogP0.54
Rot. Bonds4

About (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol

(2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 167221861) has the molecular formula C12H16F3N3O4 and a molecular weight of 323.27 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol
PubChem CID167221861
Molecular FormulaC12H16F3N3O4
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Name(2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol
SMILESC[C@H]1[C@@H](O)[C@@H](CO)OC[C@@H]1Nc1nccc(OC(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O4/c1-6-7(5-21-8(4-19)10(6)20)17-11-16-3-2-9(18-11)22-12(13,14)15/h2-3,6-8,10,19-20H,4-5H2,1H3,(H,16,17,18)/t6-,7+,8-,10-/m1/s1
InChIKeyGVFJKLVRTQUBCE-IBCQBUCCSA-N
XLogP0.54
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol (CID 167221861) is (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol is C[C@H]1[C@@H](O)[C@@H](CO)OC[C@@H]1Nc1nccc(OC(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is GVFJKLVRTQUBCE-IBCQBUCCSA-N. The full InChI is InChI=1S/C12H16F3N3O4/c1-6-7(5-21-8(4-19)10(6)20)17-11-16-3-2-9(18-11)22-12(13,14)15/h2-3,6-8,10,19-20H,4-5H2,1H3,(H,16,17,18)/t6-,7+,8-,10-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol?
(2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 323.27 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 167221861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).