N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine

C16H18F3N3O4 — CID 177356980

IUPACN-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC#CCOc1cc(C(F)(F)F)nc(N[C@@H]2CC[C@]3(COC)COC2O3)n1
InChIInChI=1S/C16H18F3N3O4/c1-3-6-24-12-7-11(16(17,18)19)21-14(22-12)20-10-4-5-15(8-23-2)9-25-13(10)26-15/h1,7,10,13H,4-6,8-9H2,2H3,(H,20,21,22)/t10-,13?,15+/m1/s1
InChIKeyVSLKMCDUCGXZGU-HIHIVVGNSA-N
MW373.33 g/mol
LogP1.84
Rot. Bonds6

About N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine

N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 177356980) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID177356980
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC NameN-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC#CCOc1cc(C(F)(F)F)nc(N[C@@H]2CC[C@]3(COC)COC2O3)n1
InChIInChI=1S/C16H18F3N3O4/c1-3-6-24-12-7-11(16(17,18)19)21-14(22-12)20-10-4-5-15(8-23-2)9-25-13(10)26-15/h1,7,10,13H,4-6,8-9H2,2H3,(H,20,21,22)/t10-,13?,15+/m1/s1
InChIKeyVSLKMCDUCGXZGU-HIHIVVGNSA-N
XLogP1.84
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

(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
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
(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
N-[(1S,4R,5S)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 176704904
N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine;methoxymethane
CID 176704945
N-[(6S)-2-methoxy-6-(methoxymethyl)-6-methyloxan-3-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 177356965
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
CID 165180196
N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 176704946
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
CID 171399927
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
CID 171400017

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine (CID 177356980) is N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine is C#CCOc1cc(C(F)(F)F)nc(N[C@@H]2CC[C@]3(COC)COC2O3)n1.
What is the InChIKey of N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VSLKMCDUCGXZGU-HIHIVVGNSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-3-6-24-12-7-11(16(17,18)19)21-14(22-12)20-10-4-5-15(8-23-2)9-25-13(10)26-15/h1,7,10,13H,4-6,8-9H2,2H3,(H,20,21,22)/t10-,13?,15+/m1/s1.
What are the key properties of N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 373.33 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 177356980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).