[1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C13H18F3N5O3 — CID 123823155

IUPAC[1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Oc1nc(N)c(N)c(N2CCC(OC(=O)C(F)(F)F)C2)n1
InChIInChI=1S/C13H18F3N5O3/c1-6(2)23-12-19-9(18)8(17)10(20-12)21-4-3-7(5-21)24-11(22)13(14,15)16/h6-7H,3-5,17H2,1-2H3,(H2,18,19,20)
InChIKeyIASPLPLDUFZZHP-UHFFFAOYSA-N
MW349.31 g/mol
LogP1.11
Rot. Bonds4

About [1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 123823155) has the molecular formula C13H18F3N5O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is [1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID123823155
Molecular FormulaC13H18F3N5O3
Molecular Weight349.31 g/mol
Exact Mass349.14
IUPAC Name[1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Oc1nc(N)c(N)c(N2CCC(OC(=O)C(F)(F)F)C2)n1
InChIInChI=1S/C13H18F3N5O3/c1-6(2)23-12-19-9(18)8(17)10(20-12)21-4-3-7(5-21)24-11(22)13(14,15)16/h6-7H,3-5,17H2,1-2H3,(H2,18,19,20)
InChIKeyIASPLPLDUFZZHP-UHFFFAOYSA-N
XLogP1.11
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 123823155) is [1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is CC(C)Oc1nc(N)c(N)c(N2CCC(OC(=O)C(F)(F)F)C2)n1.
What is the InChIKey of [1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is IASPLPLDUFZZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O3/c1-6(2)23-12-19-9(18)8(17)10(20-12)21-4-3-7(5-21)24-11(22)13(14,15)16/h6-7H,3-5,17H2,1-2H3,(H2,18,19,20).
What are the key properties of [1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 349.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 123823155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).