(2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol

C18H25F3N6O4 — CID 169019024

IUPAC(2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC(C)(C)n1cc(Cc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1
InChIInChI=1S/C18H25F3N6O4/c1-17(2,3)27-6-10(25-26-27)4-9-5-13(18(19,20)21)24-16(22-9)23-11-8-31-12(7-28)15(30)14(11)29/h5-6,11-12,14-15,28-30H,4,7-8H2,1-3H3,(H,22,23,24)/t11-,12+,14+,15-/m0/s1
InChIKeyNHAXXWOQGIUYHF-MXYBEHONSA-N
MW446.43 g/mol
LogP0.33
Rot. Bonds5

About (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 169019024) has the molecular formula C18H25F3N6O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID169019024
Molecular FormulaC18H25F3N6O4
Molecular Weight446.43 g/mol
Exact Mass446.19
IUPAC Name(2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC(C)(C)n1cc(Cc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1
InChIInChI=1S/C18H25F3N6O4/c1-17(2,3)27-6-10(25-26-27)4-9-5-13(18(19,20)21)24-16(22-9)23-11-8-31-12(7-28)15(30)14(11)29/h5-6,11-12,14-15,28-30H,4,7-8H2,1-3H3,(H,22,23,24)/t11-,12+,14+,15-/m0/s1
InChIKeyNHAXXWOQGIUYHF-MXYBEHONSA-N
XLogP0.33
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 169019024) is (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol is CC(C)(C)n1cc(Cc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1.
What is the InChIKey of (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is NHAXXWOQGIUYHF-MXYBEHONSA-N. The full InChI is InChI=1S/C18H25F3N6O4/c1-17(2,3)27-6-10(25-26-27)4-9-5-13(18(19,20)21)24-16(22-9)23-11-8-31-12(7-28)15(30)14(11)29/h5-6,11-12,14-15,28-30H,4,7-8H2,1-3H3,(H,22,23,24)/t11-,12+,14+,15-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 446.43 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 169019024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).