5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine

C13H15F2N3O — CID 89416468

IUPAC5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine
SMILESC=C/C=C\C(F)=C/C(C)COc1ncc(F)c(N)n1
InChIInChI=1S/C13H15F2N3O/c1-3-4-5-10(14)6-9(2)8-19-13-17-7-11(15)12(16)18-13/h3-7,9H,1,8H2,2H3,(H2,16,17,18)/b5-4-,10-6+
InChIKeyKKWGOBMKZJMFRC-VWJYOPCBSA-N
MW267.28 g/mol
LogP2.81
Rot. Bonds6

About 5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine

5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine (PubChem CID 89416468) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine
PubChem CID89416468
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine
SMILESC=C/C=C\C(F)=C/C(C)COc1ncc(F)c(N)n1
InChIInChI=1S/C13H15F2N3O/c1-3-4-5-10(14)6-9(2)8-19-13-17-7-11(15)12(16)18-13/h3-7,9H,1,8H2,2H3,(H2,16,17,18)/b5-4-,10-6+
InChIKeyKKWGOBMKZJMFRC-VWJYOPCBSA-N
XLogP2.81
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine (CID 89416468) is 5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine is C=C/C=C\C(F)=C/C(C)COc1ncc(F)c(N)n1.
What is the InChIKey of 5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine?
The InChIKey is KKWGOBMKZJMFRC-VWJYOPCBSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-3-4-5-10(14)6-9(2)8-19-13-17-7-11(15)12(16)18-13/h3-7,9H,1,8H2,2H3,(H2,16,17,18)/b5-4-,10-6+.
What are the key properties of 5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine?
5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine has a molecular weight of 267.28 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3E,5Z)-4-fluoro-2-methylocta-3,5,7-trienoxy]pyrimidin-4-amine is sourced from PubChem (CID 89416468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).