2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine

C15H21F3N6O5 — CID 178103561

IUPAC2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1nc(OCc2cn[nH]n2)cc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C9H9F3N6O.C6H12O4/c1-13-8-15-6(9(10,11)12)2-7(16-8)19-4-5-3-14-18-17-5;7-3-5-6(9)4(8)1-2-10-5/h2-3H,4H2,1H3,(H,13,15,16)(H,14,17,18);4-9H,1-3H2
InChIKeyKBWNTZCJWUCOJZ-UHFFFAOYSA-N
MW422.36 g/mol
LogP-0.28
Rot. Bonds5

About 2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine

2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 178103561) has the molecular formula C15H21F3N6O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID178103561
Molecular FormulaC15H21F3N6O5
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1nc(OCc2cn[nH]n2)cc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C9H9F3N6O.C6H12O4/c1-13-8-15-6(9(10,11)12)2-7(16-8)19-4-5-3-14-18-17-5;7-3-5-6(9)4(8)1-2-10-5/h2-3H,4H2,1H3,(H,13,15,16)(H,14,17,18);4-9H,1-3H2
InChIKeyKBWNTZCJWUCOJZ-UHFFFAOYSA-N
XLogP-0.28
TPSA158.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4R,5S)-5-[[4-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 169018895
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 172241050
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-[(1-methyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 172241133
N-methyl-4-[(1-methyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-2-amine
CID 178774461
N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine
CID 178103562

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine (CID 178103561) is 2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine is CNc1nc(OCc2cn[nH]n2)cc(C(F)(F)F)n1.OCC1OCCC(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KBWNTZCJWUCOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6O.C6H12O4/c1-13-8-15-6(9(10,11)12)2-7(16-8)19-4-5-3-14-18-17-5;7-3-5-6(9)4(8)1-2-10-5/h2-3H,4H2,1H3,(H,13,15,16)(H,14,17,18);4-9H,1-3H2.
What are the key properties of 2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 422.36 g/mol, XLogP of -0.28, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)oxane-3,4-diol;N-methyl-4-(2H-triazol-4-ylmethoxy)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 178103561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).