[5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol

C12H16F3N3O3 — CID 167524381

IUPAC[5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol
SMILESCOc1cc(C(F)(F)F)nc(NC2CCC(CO)OC2)n1
InChIInChI=1S/C12H16F3N3O3/c1-20-10-4-9(12(13,14)15)17-11(18-10)16-7-2-3-8(5-19)21-6-7/h4,7-8,19H,2-3,5-6H2,1H3,(H,16,17,18)
InChIKeyAOHDKOHCCQLZML-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.46
Rot. Bonds4

About [5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol

[5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol (PubChem CID 167524381) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is [5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol.

Molecular Properties

Compound Name[5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol
PubChem CID167524381
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name[5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol
SMILESCOc1cc(C(F)(F)F)nc(NC2CCC(CO)OC2)n1
InChIInChI=1S/C12H16F3N3O3/c1-20-10-4-9(12(13,14)15)17-11(18-10)16-7-2-3-8(5-19)21-6-7/h4,7-8,19H,2-3,5-6H2,1H3,(H,16,17,18)
InChIKeyAOHDKOHCCQLZML-UHFFFAOYSA-N
XLogP1.46
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 165180122
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 168087407
4-methoxy-N-[(1S,2S)-2-methoxycyclohexyl]-6-methylpyrimidin-2-amine
CID 137990239
2-(beta-D-Ribofuranosyl)-4-methoxy-6-(trifluoromethyl)pyrimidine
CID 71732376
(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-[[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-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399954
tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate
CID 171557108
2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid
CID 171558847
(2R,3R,4R,5R)-5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-ethyl-5-methylazepan-1-yl)methyl]-4-methyloxan-3-ol
CID 172239662
(2R,3R,4R,5S)-5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]oxane-3,4-diol
CID 172239807
tert-butyl N-[2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]ethyl]carbamate
CID 172239957

Frequently Asked Questions

What is the IUPAC name of [5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol?
The IUPAC name of [5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol (CID 167524381) is [5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol.
What is the SMILES notation for [5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol?
The canonical SMILES for [5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol is COc1cc(C(F)(F)F)nc(NC2CCC(CO)OC2)n1.
What is the InChIKey of [5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol?
The InChIKey is AOHDKOHCCQLZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-20-10-4-9(12(13,14)15)17-11(18-10)16-7-2-3-8(5-19)21-6-7/h4,7-8,19H,2-3,5-6H2,1H3,(H,16,17,18).
What are the key properties of [5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol?
[5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol has a molecular weight of 307.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol is sourced from PubChem (CID 167524381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).