propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate

C18H15ClF6N2O3 — CID 21270796

IUPACpropan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
SMILESCCc1nc(C(F)(F)C(F)(F)F)cc(=O)n1-c1cc(C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C18H15ClF6N2O3/c1-4-14-26-13(17(21,22)18(23,24)25)7-15(28)27(14)12-5-9(10(19)6-11(12)20)16(29)30-8(2)3/h5-8H,4H2,1-3H3
InChIKeyAXJKJTQMONDCPD-UHFFFAOYSA-N
MW456.77 g/mol
LogP4.81
Rot. Bonds5

About propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate

propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate (PubChem CID 21270796) has the molecular formula C18H15ClF6N2O3 and a molecular weight of 456.77 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
PubChem CID21270796
Molecular FormulaC18H15ClF6N2O3
Molecular Weight456.77 g/mol
Exact Mass456.07
IUPAC Namepropan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
SMILESCCc1nc(C(F)(F)C(F)(F)F)cc(=O)n1-c1cc(C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C18H15ClF6N2O3/c1-4-14-26-13(17(21,22)18(23,24)25)7-15(28)27(14)12-5-9(10(19)6-11(12)20)16(29)30-8(2)3/h5-8H,4H2,1-3H3
InChIKeyAXJKJTQMONDCPD-UHFFFAOYSA-N
XLogP4.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.77
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate (CID 21270796) is propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate is CCc1nc(C(F)(F)C(F)(F)F)cc(=O)n1-c1cc(C(=O)OC(C)C)c(Cl)cc1F.
What is the InChIKey of propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The InChIKey is AXJKJTQMONDCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N2O3/c1-4-14-26-13(17(21,22)18(23,24)25)7-15(28)27(14)12-5-9(10(19)6-11(12)20)16(29)30-8(2)3/h5-8H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate?
propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate has a molecular weight of 456.77 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate is sourced from PubChem (CID 21270796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).