propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate

C19H17ClF6N2O4 — CID 21270779

IUPACpropan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1cc(-n2c(OC(C)C)nc(C(F)(F)C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C19H17ClF6N2O4/c1-8(2)31-16(30)10-5-13(12(21)6-11(10)20)28-15(29)7-14(18(22,23)19(24,25)26)27-17(28)32-9(3)4/h5-9H,1-4H3
InChIKeyGNJRLYXMAYITGU-UHFFFAOYSA-N
MW486.80 g/mol
LogP5.03
Rot. Bonds6

About propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate

propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate (PubChem CID 21270779) has the molecular formula C19H17ClF6N2O4 and a molecular weight of 486.80 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate
PubChem CID21270779
Molecular FormulaC19H17ClF6N2O4
Molecular Weight486.80 g/mol
Exact Mass486.08
IUPAC Namepropan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1cc(-n2c(OC(C)C)nc(C(F)(F)C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C19H17ClF6N2O4/c1-8(2)31-16(30)10-5-13(12(21)6-11(10)20)28-15(29)7-14(18(22,23)19(24,25)26)27-17(28)32-9(3)4/h5-9H,1-4H3
InChIKeyGNJRLYXMAYITGU-UHFFFAOYSA-N
XLogP5.03
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate (CID 21270779) is propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate is CC(C)OC(=O)c1cc(-n2c(OC(C)C)nc(C(F)(F)C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate?
The InChIKey is GNJRLYXMAYITGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF6N2O4/c1-8(2)31-16(30)10-5-13(12(21)6-11(10)20)28-15(29)7-14(18(22,23)19(24,25)26)27-17(28)32-9(3)4/h5-9H,1-4H3.
What are the key properties of propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate?
propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate has a molecular weight of 486.80 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate is sourced from PubChem (CID 21270779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).