(1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C13H16F3N3O5 — CID 171399954

IUPAC(1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOc1cc(C(F)(F)F)nc(N[C@H]2[C@H]3OC[C@](C)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H16F3N3O5/c1-12-4-23-10(24-12)7(8(20)9(12)21)19-11-17-5(13(14,15)16)3-6(18-11)22-2/h3,7-10,20-21H,4H2,1-2H3,(H,17,18,19)/t7-,8-,9-,10+,12+/m1/s1
InChIKeyWSVFCJAFDMAHOP-OMHSBUABSA-N
MW351.28 g/mol
LogP0.15
Rot. Bonds3

About (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171399954) has the molecular formula C13H16F3N3O5 and a molecular weight of 351.28 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171399954
Molecular FormulaC13H16F3N3O5
Molecular Weight351.28 g/mol
Exact Mass351.10
IUPAC Name(1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOc1cc(C(F)(F)F)nc(N[C@H]2[C@H]3OC[C@](C)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H16F3N3O5/c1-12-4-23-10(24-12)7(8(20)9(12)21)19-11-17-5(13(14,15)16)3-6(18-11)22-2/h3,7-10,20-21H,4H2,1-2H3,(H,17,18,19)/t7-,8-,9-,10+,12+/m1/s1
InChIKeyWSVFCJAFDMAHOP-OMHSBUABSA-N
XLogP0.15
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 168087407
[5-[[4-Methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol
CID 167524381
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 169018969
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170982645
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170982723
(1S,2R,3R,4R,5S)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399902
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171400056
(2R,3R,4R,5S)-5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(methoxymethyl)oxane-3,4-diol
CID 172240043
N-[(1S,2R,6R,7R,8S)-1-(methoxymethyl)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 172240294
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 172240340
(2R,3R,4R,5S)-5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 172240345
(1S,2R,4R,5S)-1-(methoxymethyl)-4-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 172240663

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171399954) is (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is COc1cc(C(F)(F)F)nc(N[C@H]2[C@H]3OC[C@](C)(O3)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is WSVFCJAFDMAHOP-OMHSBUABSA-N. The full InChI is InChI=1S/C13H16F3N3O5/c1-12-4-23-10(24-12)7(8(20)9(12)21)19-11-17-5(13(14,15)16)3-6(18-11)22-2/h3,7-10,20-21H,4H2,1-2H3,(H,17,18,19)/t7-,8-,9-,10+,12+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 351.28 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171399954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).