5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine

C9H12FN3O — CID 114471158

IUPAC5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine
SMILESC=C(C)CCOc1nc(N)ncc1F
InChIInChI=1S/C9H12FN3O/c1-6(2)3-4-14-8-7(10)5-12-9(11)13-8/h5H,1,3-4H2,2H3,(H2,11,12,13)
InChIKeyAUEBCIRIXLNFFN-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.54
Rot. Bonds4

About 5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine

5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine (PubChem CID 114471158) has the molecular formula C9H12FN3O and a molecular weight of 197.21 g/mol. Its IUPAC name is 5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine
PubChem CID114471158
Molecular FormulaC9H12FN3O
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC Name5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine
SMILESC=C(C)CCOc1nc(N)ncc1F
InChIInChI=1S/C9H12FN3O/c1-6(2)3-4-14-8-7(10)5-12-9(11)13-8/h5H,1,3-4H2,2H3,(H2,11,12,13)
InChIKeyAUEBCIRIXLNFFN-UHFFFAOYSA-N
XLogP1.54
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine (CID 114471158) is 5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine is C=C(C)CCOc1nc(N)ncc1F.
What is the InChIKey of 5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine?
The InChIKey is AUEBCIRIXLNFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O/c1-6(2)3-4-14-8-7(10)5-12-9(11)13-8/h5H,1,3-4H2,2H3,(H2,11,12,13).
What are the key properties of 5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine?
5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine has a molecular weight of 197.21 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(3-methylbut-3-enoxy)pyrimidin-2-amine is sourced from PubChem (CID 114471158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).