4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine

C12H9F12N3O — CID 3109471

IUPAC4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine
SMILESCc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1
InChIInChI=1S/C12H9F12N3O/c1-4-2-5(27-7(25)26-4)28-3-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)6(13)14/h2,6H,3H2,1H3,(H2,25,26,27)
InChIKeyOLEYDHPWPMZKIR-UHFFFAOYSA-N
MW439.20 g/mol
LogP4.19
Rot. Bonds8

About 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine

4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine (PubChem CID 3109471) has the molecular formula C12H9F12N3O and a molecular weight of 439.20 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine
PubChem CID3109471
Molecular FormulaC12H9F12N3O
Molecular Weight439.20 g/mol
Exact Mass439.06
IUPAC Name4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine
SMILESCc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1
InChIInChI=1S/C12H9F12N3O/c1-4-2-5(27-7(25)26-4)28-3-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)6(13)14/h2,6H,3H2,1H3,(H2,25,26,27)
InChIKeyOLEYDHPWPMZKIR-UHFFFAOYSA-N
XLogP4.19
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.20
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine?
The IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine (CID 3109471) is 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine is Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1.
What is the InChIKey of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine?
The InChIKey is OLEYDHPWPMZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F12N3O/c1-4-2-5(27-7(25)26-4)28-3-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)6(13)14/h2,6H,3H2,1H3,(H2,25,26,27).
What are the key properties of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine?
4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine has a molecular weight of 439.20 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 3109471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).