5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine

C12H11F2N3O — CID 71273037

IUPAC5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine
SMILESNc1nc(OCC2=CC=C(F)CC=C2)ncc1F
InChIInChI=1S/C12H11F2N3O/c13-9-3-1-2-8(4-5-9)7-18-12-16-6-10(14)11(15)17-12/h1-2,4-6H,3,7H2,(H2,15,16,17)
InChIKeyYLSFHWIEKOIBTJ-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.32
Rot. Bonds3

About 5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine

5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine (PubChem CID 71273037) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine
PubChem CID71273037
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine
SMILESNc1nc(OCC2=CC=C(F)CC=C2)ncc1F
InChIInChI=1S/C12H11F2N3O/c13-9-3-1-2-8(4-5-9)7-18-12-16-6-10(14)11(15)17-12/h1-2,4-6H,3,7H2,(H2,15,16,17)
InChIKeyYLSFHWIEKOIBTJ-UHFFFAOYSA-N
XLogP2.32
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine (CID 71273037) is 5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine is Nc1nc(OCC2=CC=C(F)CC=C2)ncc1F.
What is the InChIKey of 5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine?
The InChIKey is YLSFHWIEKOIBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O/c13-9-3-1-2-8(4-5-9)7-18-12-16-6-10(14)11(15)17-12/h1-2,4-6H,3,7H2,(H2,15,16,17).
What are the key properties of 5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine?
5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine has a molecular weight of 251.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine is sourced from PubChem (CID 71273037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).