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

C13H16F3N3O2 — CID 166517057

IUPAC2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(OC1(C(F)(F)F)CCC1)C1NC(=O)c2[nH]ccc2N1
InChIInChI=1S/C13H16F3N3O2/c1-7(21-12(4-2-5-12)13(14,15)16)10-18-8-3-6-17-9(8)11(20)19-10/h3,6-7,10,17-18H,2,4-5H2,1H3,(H,19,20)
InChIKeyPNQYMCYACRUWSS-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.39
Rot. Bonds3

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

2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 166517057) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID166517057
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(OC1(C(F)(F)F)CCC1)C1NC(=O)c2[nH]ccc2N1
InChIInChI=1S/C13H16F3N3O2/c1-7(21-12(4-2-5-12)13(14,15)16)10-18-8-3-6-17-9(8)11(20)19-10/h3,6-7,10,17-18H,2,4-5H2,1H3,(H,19,20)
InChIKeyPNQYMCYACRUWSS-UHFFFAOYSA-N
XLogP2.39
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one (CID 166517057) is 2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one is CC(OC1(C(F)(F)F)CCC1)C1NC(=O)c2[nH]ccc2N1.
What is the InChIKey of 2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is PNQYMCYACRUWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-7(21-12(4-2-5-12)13(14,15)16)10-18-8-3-6-17-9(8)11(20)19-10/h3,6-7,10,17-18H,2,4-5H2,1H3,(H,19,20).
What are the key properties of 2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 303.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(trifluoromethyl)cyclobutyl]oxyethyl]-1,2,3,5-tetrahydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 166517057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).