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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 57818677
CID 57818677
CID 57818817
CID 57818817
CID 57819189
CID 57819189
CID 57819335
CID 57819335
CID 70990460
CID 70990460
CID 70990490
CID 70990490
CID 89416447
CID 89416447
CID 89416468
CID 89416468
CID 89416517
CID 89416517
CID 89420043
CID 89420043
CID 90775635
CID 90775635
CID 118311793
CID 118311793

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).