2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one

C13H17F3N4O2 — CID 166516986

IUPAC2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(CCOC2(C(F)(F)F)CCNC2)Nc2cc[nH]c21
InChIInChI=1S/C13H17F3N4O2/c14-13(15,16)12(3-5-17-7-12)22-6-2-9-19-8-1-4-18-10(8)11(21)20-9/h1,4,9,17-19H,2-3,5-7H2,(H,20,21)
InChIKeyVOXGJNKAKVVIHN-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.20
Rot. Bonds4

About 2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one

2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 166516986) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID166516986
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(CCOC2(C(F)(F)F)CCNC2)Nc2cc[nH]c21
InChIInChI=1S/C13H17F3N4O2/c14-13(15,16)12(3-5-17-7-12)22-6-2-9-19-8-1-4-18-10(8)11(21)20-9/h1,4,9,17-19H,2-3,5-7H2,(H,20,21)
InChIKeyVOXGJNKAKVVIHN-UHFFFAOYSA-N
XLogP1.20
TPSA78.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one (CID 166516986) is 2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one is O=C1NC(CCOC2(C(F)(F)F)CCNC2)Nc2cc[nH]c21.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is VOXGJNKAKVVIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c14-13(15,16)12(3-5-17-7-12)22-6-2-9-19-8-1-4-18-10(8)11(21)20-9/h1,4,9,17-19H,2-3,5-7H2,(H,20,21).
What are the key properties of 2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 318.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 166516986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).