1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol

C10H14F3N5O2 — CID 123566217

IUPAC1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESNc1nc(OCC(F)(F)F)nc(N2CCC(O)C2)c1N
InChIInChI=1S/C10H14F3N5O2/c11-10(12,13)4-20-9-16-7(15)6(14)8(17-9)18-2-1-5(19)3-18/h5,19H,1-4,14H2,(H2,15,16,17)
InChIKeyBYULGPPYNIDQFW-UHFFFAOYSA-N
MW293.25 g/mol
LogP0.15
Rot. Bonds3

About 1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol

1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 123566217) has the molecular formula C10H14F3N5O2 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID123566217
Molecular FormulaC10H14F3N5O2
Molecular Weight293.25 g/mol
Exact Mass293.11
IUPAC Name1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESNc1nc(OCC(F)(F)F)nc(N2CCC(O)C2)c1N
InChIInChI=1S/C10H14F3N5O2/c11-10(12,13)4-20-9-16-7(15)6(14)8(17-9)18-2-1-5(19)3-18/h5,19H,1-4,14H2,(H2,15,16,17)
InChIKeyBYULGPPYNIDQFW-UHFFFAOYSA-N
XLogP0.15
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol (CID 123566217) is 1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol is Nc1nc(OCC(F)(F)F)nc(N2CCC(O)C2)c1N.
What is the InChIKey of 1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is BYULGPPYNIDQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2/c11-10(12,13)4-20-9-16-7(15)6(14)8(17-9)18-2-1-5(19)3-18/h5,19H,1-4,14H2,(H2,15,16,17).
What are the key properties of 1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol?
1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 293.25 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-diamino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 123566217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).