2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine

C14H18F3N3O5 — CID 171556986

IUPAC2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC#CCOc1cc(C(F)(F)F)nc(N)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C8H6F3N3O.C6H12O4/c1-2-3-15-6-4-5(8(9,10)11)13-7(12)14-6;7-3-5-6(9)4(8)1-2-10-5/h1,4H,3H2,(H2,12,13,14);4-9H,1-3H2
InChIKeySWWGMNWRUXLAOG-UHFFFAOYSA-N
MW365.31 g/mol
LogP-0.42
Rot. Bonds3

About 2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine

2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171556986) has the molecular formula C14H18F3N3O5 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171556986
Molecular FormulaC14H18F3N3O5
Molecular Weight365.31 g/mol
Exact Mass365.12
IUPAC Name2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC#CCOc1cc(C(F)(F)F)nc(N)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C8H6F3N3O.C6H12O4/c1-2-3-15-6-4-5(8(9,10)11)13-7(12)14-6;7-3-5-6(9)4(8)1-2-10-5/h1,4H,3H2,(H2,12,13,14);4-9H,1-3H2
InChIKeySWWGMNWRUXLAOG-UHFFFAOYSA-N
XLogP-0.42
TPSA130.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine (CID 171556986) is 2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine is C#CCOc1cc(C(F)(F)F)nc(N)n1.OCC1OCCC(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SWWGMNWRUXLAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O.C6H12O4/c1-2-3-15-6-4-5(8(9,10)11)13-7(12)14-6;7-3-5-6(9)4(8)1-2-10-5/h1,4H,3H2,(H2,12,13,14);4-9H,1-3H2.
What are the key properties of 2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 365.31 g/mol, XLogP of -0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171556986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).