2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one

C14H7ClF10N2O — CID 10837029

IUPAC2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)nc2c1
InChIInChI=1S/C14H7ClF10N2O/c1-6-2-3-27-8(4-6)26-7(5-9(27)28)10(16,17)11(18,19)12(20,21)13(22,23)14(15,24)25/h2-5H,1H3
InChIKeyVRSVYHINUNCQGC-UHFFFAOYSA-N
MW444.66 g/mol
LogP4.83
Rot. Bonds5

About 2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one

2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 10837029) has the molecular formula C14H7ClF10N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is 2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID10837029
Molecular FormulaC14H7ClF10N2O
Molecular Weight444.66 g/mol
Exact Mass444.01
IUPAC Name2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)nc2c1
InChIInChI=1S/C14H7ClF10N2O/c1-6-2-3-27-8(4-6)26-7(5-9(27)28)10(16,17)11(18,19)12(20,21)13(22,23)14(15,24)25/h2-5H,1H3
InChIKeyVRSVYHINUNCQGC-UHFFFAOYSA-N
XLogP4.83
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 10837029) is 2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccn2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)nc2c1.
What is the InChIKey of 2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VRSVYHINUNCQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF10N2O/c1-6-2-3-27-8(4-6)26-7(5-9(27)28)10(16,17)11(18,19)12(20,21)13(22,23)14(15,24)25/h2-5H,1H3.
What are the key properties of 2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one?
2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 444.66 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 10837029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).