6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one

C11H5F13N2O — CID 135006296

IUPAC6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(=O)[nH]1
InChIInChI=1S/C11H5F13N2O/c1-3-2-4(26-5(27)25-3)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1H3,(H,25,26,27)
InChIKeyGDIYECMQCJHZAL-UHFFFAOYSA-N
MW428.15 g/mol
LogP4.27
Rot. Bonds5

About 6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one

6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one (PubChem CID 135006296) has the molecular formula C11H5F13N2O and a molecular weight of 428.15 g/mol. Its IUPAC name is 6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one
PubChem CID135006296
Molecular FormulaC11H5F13N2O
Molecular Weight428.15 g/mol
Exact Mass428.02
IUPAC Name6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(=O)[nH]1
InChIInChI=1S/C11H5F13N2O/c1-3-2-4(26-5(27)25-3)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1H3,(H,25,26,27)
InChIKeyGDIYECMQCJHZAL-UHFFFAOYSA-N
XLogP4.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.15
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one?
The IUPAC name of 6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one (CID 135006296) is 6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one?
The canonical SMILES for 6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one is Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(=O)[nH]1.
What is the InChIKey of 6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one?
The InChIKey is GDIYECMQCJHZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F13N2O/c1-3-2-4(26-5(27)25-3)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1H3,(H,25,26,27).
What are the key properties of 6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one?
6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one has a molecular weight of 428.15 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 135006296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).