5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C11H14F4N4O3 — CID 172791073

IUPAC5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1nc(N[C@@H]2CCNC2)ncc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13FN4O.C2HF3O2/c1-15-8-7(10)5-12-9(14-8)13-6-2-3-11-4-6;3-2(4,5)1(6)7/h5-6,11H,2-4H2,1H3,(H,12,13,14);(H,6,7)/t6-;/m1./s1
InChIKeyPOPFRTHCIXEOFB-FYZOBXCZSA-N
MW326.25 g/mol
LogP1.03
Rot. Bonds3

About 5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 172791073) has the molecular formula C11H14F4N4O3 and a molecular weight of 326.25 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID172791073
Molecular FormulaC11H14F4N4O3
Molecular Weight326.25 g/mol
Exact Mass326.10
IUPAC Name5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1nc(N[C@@H]2CCNC2)ncc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13FN4O.C2HF3O2/c1-15-8-7(10)5-12-9(14-8)13-6-2-3-11-4-6;3-2(4,5)1(6)7/h5-6,11H,2-4H2,1H3,(H,12,13,14);(H,6,7)/t6-;/m1./s1
InChIKeyPOPFRTHCIXEOFB-FYZOBXCZSA-N
XLogP1.03
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 172791073) is 5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1nc(N[C@@H]2CCNC2)ncc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is POPFRTHCIXEOFB-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H13FN4O.C2HF3O2/c1-15-8-7(10)5-12-9(14-8)13-6-2-3-11-4-6;3-2(4,5)1(6)7/h5-6,11H,2-4H2,1H3,(H,12,13,14);(H,6,7)/t6-;/m1./s1.
What are the key properties of 5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 326.25 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172791073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).