5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine

C12H15F3N4O — CID 70309975

IUPAC5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
SMILESNC1COCC(N2Cc3cnc(C(F)(F)F)nc3C2)C1
InChIInChI=1S/C12H15F3N4O/c13-12(14,15)11-17-2-7-3-19(4-10(7)18-11)9-1-8(16)5-20-6-9/h2,8-9H,1,3-6,16H2
InChIKeyBLSVSWDXAOTSRN-UHFFFAOYSA-N
MW288.27 g/mol
LogP0.93
Rot. Bonds1

About 5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine

5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine (PubChem CID 70309975) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
PubChem CID70309975
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
SMILESNC1COCC(N2Cc3cnc(C(F)(F)F)nc3C2)C1
InChIInChI=1S/C12H15F3N4O/c13-12(14,15)11-17-2-7-3-19(4-10(7)18-11)9-1-8(16)5-20-6-9/h2,8-9H,1,3-6,16H2
InChIKeyBLSVSWDXAOTSRN-UHFFFAOYSA-N
XLogP0.93
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine?
The IUPAC name of 5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine (CID 70309975) is 5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine.
What is the SMILES notation for 5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine?
The canonical SMILES for 5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine is NC1COCC(N2Cc3cnc(C(F)(F)F)nc3C2)C1.
What is the InChIKey of 5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine?
The InChIKey is BLSVSWDXAOTSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c13-12(14,15)11-17-2-7-3-19(4-10(7)18-11)9-1-8(16)5-20-6-9/h2,8-9H,1,3-6,16H2.
What are the key properties of 5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine?
5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine has a molecular weight of 288.27 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine is sourced from PubChem (CID 70309975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).