2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine

C14H11F13N2O2 — CID 86220862

IUPAC2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
SMILESCCOc1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCC)n1
InChIInChI=1S/C14H11F13N2O2/c1-3-30-7-6(5-28-8(29-7)31-4-2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h5H,3-4H2,1-2H3
InChIKeyMWGGWTUBUVLUPT-UHFFFAOYSA-N
MW486.23 g/mol
LogP5.47
Rot. Bonds9

About 2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine

2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine (PubChem CID 86220862) has the molecular formula C14H11F13N2O2 and a molecular weight of 486.23 g/mol. Its IUPAC name is 2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine.

Molecular Properties

Compound Name2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
PubChem CID86220862
Molecular FormulaC14H11F13N2O2
Molecular Weight486.23 g/mol
Exact Mass486.06
IUPAC Name2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
SMILESCCOc1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCC)n1
InChIInChI=1S/C14H11F13N2O2/c1-3-30-7-6(5-28-8(29-7)31-4-2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h5H,3-4H2,1-2H3
InChIKeyMWGGWTUBUVLUPT-UHFFFAOYSA-N
XLogP5.47
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.23
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethoxy-5-(nonafluorobutyl)pyrimidine
CID 125484246
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-2,4-dimethoxypyrimidine
CID 23264522
2-Pentoxy-4-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 140282353
2-Hexoxy-4-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 140282366
5-(2,3-Difluoropropyl)-4-methoxypyrimidin-2-amine
CID 164908096
5-(2,2-Difluoropropyl)-4-methoxypyrimidin-2-amine
CID 164908140
4-Methoxy-5-(2,3,3-trifluoropropyl)pyrimidin-2-amine
CID 164908171
4-Methoxy-5-(2,2,3,3-tetrafluoropropyl)pyrimidin-2-amine
CID 164908260
4-Methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 164908335
5-(3,3-Difluoropropyl)-4-methoxypyrimidin-2-amine
CID 164908340
5-(3-Fluoropropyl)-4-methoxypyrimidin-2-amine
CID 164908431
2,4-Dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidine
CID 165402885

Frequently Asked Questions

What is the IUPAC name of 2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The IUPAC name of 2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine (CID 86220862) is 2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine.
What is the SMILES notation for 2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The canonical SMILES for 2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine is CCOc1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCC)n1.
What is the InChIKey of 2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The InChIKey is MWGGWTUBUVLUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F13N2O2/c1-3-30-7-6(5-28-8(29-7)31-4-2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h5H,3-4H2,1-2H3.
What are the key properties of 2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine has a molecular weight of 486.23 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine is sourced from PubChem (CID 86220862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).