(3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol

C12H14FN3O2 — CID 89420043

IUPAC(3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C\C=C(/C)COc1ncc(F)c(N)n1
InChIInChI=1S/C12H14FN3O2/c1-3-9(17)5-4-8(2)7-18-12-15-6-10(13)11(14)16-12/h3-6,17H,1,7H2,2H3,(H2,14,15,16)/b8-4+,9-5+
InChIKeyQQUFFZVFCIYVLA-KBXRYBNXSA-N
MW251.26 g/mol
LogP2.15
Rot. Bonds5

About (3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol

(3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol (PubChem CID 89420043) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is (3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol
PubChem CID89420043
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name(3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C\C=C(/C)COc1ncc(F)c(N)n1
InChIInChI=1S/C12H14FN3O2/c1-3-9(17)5-4-8(2)7-18-12-15-6-10(13)11(14)16-12/h3-6,17H,1,7H2,2H3,(H2,14,15,16)/b8-4+,9-5+
InChIKeyQQUFFZVFCIYVLA-KBXRYBNXSA-N
XLogP2.15
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol?
The IUPAC name of (3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol (CID 89420043) is (3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol.
What is the SMILES notation for (3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol?
The canonical SMILES for (3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol is C=C/C(O)=C\C=C(/C)COc1ncc(F)c(N)n1.
What is the InChIKey of (3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol?
The InChIKey is QQUFFZVFCIYVLA-KBXRYBNXSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-3-9(17)5-4-8(2)7-18-12-15-6-10(13)11(14)16-12/h3-6,17H,1,7H2,2H3,(H2,14,15,16)/b8-4+,9-5+.
What are the key properties of (3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol?
(3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol has a molecular weight of 251.26 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7-(4-amino-5-fluoropyrimidin-2-yl)oxy-6-methylhepta-1,3,5-trien-3-ol is sourced from PubChem (CID 89420043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).