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

C16H7F13N2O — CID 136852890

IUPAC2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H7F13N2O/c17-11(18,8-6-9(32)31-10(30-8)7-4-2-1-3-5-7)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h1-6H,(H,30,31,32)
InChIKeySVYJOLWYONBFQI-UHFFFAOYSA-N
MW490.22 g/mol
LogP5.63
Rot. Bonds6

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

2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one (PubChem CID 136852890) has the molecular formula C16H7F13N2O and a molecular weight of 490.22 g/mol. Its IUPAC name is 2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one
PubChem CID136852890
Molecular FormulaC16H7F13N2O
Molecular Weight490.22 g/mol
Exact Mass490.04
IUPAC Name2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H7F13N2O/c17-11(18,8-6-9(32)31-10(30-8)7-4-2-1-3-5-7)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h1-6H,(H,30,31,32)
InChIKeySVYJOLWYONBFQI-UHFFFAOYSA-N
XLogP5.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.22
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one
CID 135446520
2,4-diphenyl-1H-pyrimidin-6-one
CID 135475560
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid
CID 148740046
2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-phenylquinoline
CID 164677987
4-(5-fluoro-3-pyridinyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692272
2-phenyl-4-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
CID 136955770
2-(2-fluorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136740728
4-(2-fluorophenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692393
4-(3,4-dimethylphenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692457
4-phenoxy-2-phenyl-1H-pyrimidin-6-one
CID 13185841
2-(2,6-dichloro-4-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135794340
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole
CID 138756618

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one (CID 136852890) is 2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one?
The InChIKey is SVYJOLWYONBFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F13N2O/c17-11(18,8-6-9(32)31-10(30-8)7-4-2-1-3-5-7)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h1-6H,(H,30,31,32).
What are the key properties of 2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one?
2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one has a molecular weight of 490.22 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136852890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).